GENERAL INFO

Title: 15__h_meimidazolecarboxylic_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477880
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H9BN2O2
Calculation type: Geometry optimization Minimum
Method(s): WB97XD wb97xd nosymm
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -480.694203659 Eh

Energy Value Units
HF -480.6942037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1697 9.1312 -4.8579 13.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0669 -75.8763 -62.4549 -24.6750 10.8564 3.3115

JOB |

Energies

Energy Value Units
SCF Done: -480.694222929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1667 9.1403 -4.8616 13.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0610 -75.8241 -62.4855 -24.7118 10.8655 3.3077

JOB |

Energies

Energy Value Units
SCF Done: -480.571362932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9447 9.0665 -4.8420 13.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7541 -74.0291 -60.7528 -24.7010 11.0232 3.1485

JOB |

Energies

Energy Value Units
SCF Done: -480.571362932 Eh
Zero-point correction 0.147644 Eh
Thermal correction to Energy 0.158045 Eh
Thermal correction to Enthalpy 0.158989 Eh
Thermal correction to Gibbs Free Energy 0.110873 Eh
Sum of electronic and zero-point Energies -480.423719 Eh
Sum of electronic and thermal Energies -480.413318 Eh
Sum of electronic and thermal Enthalpies -480.412373 Eh
Sum of electronic and thermal Free Energies -480.460490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9447 9.0665 -4.8420 13.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7541 -74.0291 -60.7528 -24.7010 11.0232 3.1485

JOB |

Energies

Energy Value Units
SCF Done: -480.694303307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1756 9.1379 -4.8619 13.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0848 -75.8905 -62.4567 -24.6878 10.8626 3.3163

JOB |

Energies

Energy Value Units
SCF Done: -480.694303307 Eh
Zero-point correction 0.146082 Eh
Thermal correction to Energy 0.156641 Eh
Thermal correction to Enthalpy 0.157585 Eh
Thermal correction to Gibbs Free Energy 0.107734 Eh
Sum of electronic and zero-point Energies -480.548221 Eh
Sum of electronic and thermal Energies -480.537662 Eh
Sum of electronic and thermal Enthalpies -480.536718 Eh
Sum of electronic and thermal Free Energies -480.586570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1756 9.1379 -4.8619 13.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0848 -75.8905 -62.4567 -24.6879 10.8626 3.3163

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