GENERAL INFO

Title: 000253505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -489.881190761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8561 -5.9508 0.7689 6.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7409 -60.7984 -67.3489 -11.9958 1.2809 -1.8391

JOB |

Energies

Energy Value Units
SCF Done: -489.881187414 Eh
Zero-point correction 0.146582 Eh
Thermal correction to Energy 0.155861 Eh
Thermal correction to Enthalpy 0.156805 Eh
Thermal correction to Gibbs Free Energy 0.112661 Eh
Sum of electronic and zero-point Energies -489.734605 Eh
Sum of electronic and thermal Energies -489.725326 Eh
Sum of electronic and thermal Enthalpies -489.724382 Eh
Sum of electronic and thermal Free Energies -489.768526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5538 6.4160 0.7610 6.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7940 -67.3321 -67.2912 -10.6748 -1.7282 1.6221

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