GENERAL INFO

Title: 000097550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 2
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: -622.878844393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5788 -1.5339 -0.0033 7.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4874 -70.0852 -75.8486 -12.7106 0.0101 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -622.878844507 Eh
Zero-point correction 0.144263 Eh
Thermal correction to Energy 0.154893 Eh
Thermal correction to Enthalpy 0.155837 Eh
Thermal correction to Gibbs Free Energy 0.106176 Eh
Sum of electronic and zero-point Energies -622.734582 Eh
Sum of electronic and thermal Energies -622.723951 Eh
Sum of electronic and thermal Enthalpies -622.723007 Eh
Sum of electronic and thermal Free Energies -622.772668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6138 -1.3494 0.0033 7.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8348 -70.8071 -75.8487 12.6459 0.0102 -0.0022

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