GENERAL INFO

Title: 000142331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -660.961957677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8703 -1.7351 -0.7352 3.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5969 -80.1067 -79.3685 -11.9105 -7.8368 4.3079

JOB |

Energies

Energy Value Units
SCF Done: -660.961976216 Eh
Zero-point correction 0.149654 Eh
Thermal correction to Energy 0.160824 Eh
Thermal correction to Enthalpy 0.161768 Eh
Thermal correction to Gibbs Free Energy 0.111632 Eh
Sum of electronic and zero-point Energies -660.812322 Eh
Sum of electronic and thermal Energies -660.801153 Eh
Sum of electronic and thermal Enthalpies -660.800208 Eh
Sum of electronic and thermal Free Energies -660.850344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6517 2.1815 -0.0004 3.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2492 -79.1288 -83.4040 13.4875 -0.0152 -0.0176

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