GENERAL INFO

Title: 000238940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O
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: -641.104523102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5370 1.0539 0.0009 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4813 -86.9448 -82.0579 8.2640 -0.0025 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -641.104523478 Eh
Zero-point correction 0.159814 Eh
Thermal correction to Energy 0.171701 Eh
Thermal correction to Enthalpy 0.172645 Eh
Thermal correction to Gibbs Free Energy 0.119951 Eh
Sum of electronic and zero-point Energies -640.944710 Eh
Sum of electronic and thermal Energies -640.932822 Eh
Sum of electronic and thermal Enthalpies -640.931878 Eh
Sum of electronic and thermal Free Energies -640.984572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5385 -1.0488 -0.0005 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8101 -86.8847 -82.0579 8.1303 0.0049 -0.0111

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