GENERAL INFO

Title: 000165122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -584.833918576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0776 4.7279 -0.0103 8.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5070 -67.5912 -72.1122 3.0506 0.0356 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -584.833918163 Eh
Zero-point correction 0.137813 Eh
Thermal correction to Energy 0.147489 Eh
Thermal correction to Enthalpy 0.148433 Eh
Thermal correction to Gibbs Free Energy 0.102378 Eh
Sum of electronic and zero-point Energies -584.696105 Eh
Sum of electronic and thermal Energies -584.686429 Eh
Sum of electronic and thermal Enthalpies -584.685485 Eh
Sum of electronic and thermal Free Energies -584.731540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0865 4.7146 0.0103 8.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1295 -67.3863 -72.1122 -3.1218 0.0364 -0.0063

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