GENERAL INFO

Title: 36__cooh_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477848
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H8BN3O4
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: -685.355040472 Eh

Energy Value Units
HF -685.3550405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6527 4.4798 -1.8221 7.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3850 -81.8996 -83.1351 -6.2800 6.5029 6.5605

JOB |

Energies

Energy Value Units
SCF Done: -685.355042901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6652 4.4689 -1.8231 7.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4139 -81.9169 -83.1152 -6.3173 6.4707 6.5940

JOB |

Energies

Energy Value Units
SCF Done: -685.162528321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5992 3.8758 -1.8657 7.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6075 -77.7506 -80.2149 -5.3956 7.1497 6.0178

JOB |

Energies

Energy Value Units
SCF Done: -685.162528321 Eh
Zero-point correction 0.155985 Eh
Thermal correction to Energy 0.168401 Eh
Thermal correction to Enthalpy 0.169345 Eh
Thermal correction to Gibbs Free Energy 0.115687 Eh
Sum of electronic and zero-point Energies -685.006543 Eh
Sum of electronic and thermal Energies -684.994127 Eh
Sum of electronic and thermal Enthalpies -684.993183 Eh
Sum of electronic and thermal Free Energies -685.046841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5992 3.8758 -1.8657 7.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6075 -77.7506 -80.2149 -5.3956 7.1497 6.0178

JOB |

Energies

Energy Value Units
SCF Done: -685.355098709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6592 4.4835 -1.8250 7.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4048 -81.9095 -83.1376 -6.2937 6.5163 6.5697

JOB |

Energies

Energy Value Units
SCF Done: -685.355098709 Eh
Zero-point correction 0.154999 Eh
Thermal correction to Energy 0.167523 Eh
Thermal correction to Enthalpy 0.168467 Eh
Thermal correction to Gibbs Free Energy 0.113924 Eh
Sum of electronic and zero-point Energies -685.200100 Eh
Sum of electronic and thermal Energies -685.187576 Eh
Sum of electronic and thermal Enthalpies -685.186632 Eh
Sum of electronic and thermal Free Energies -685.241174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6592 4.4835 -1.8250 7.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4048 -81.9095 -83.1376 -6.2937 6.5163 6.5697

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