GENERAL INFO

Title: 000074524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42089
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: -622.916887560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4848 2.4835 -0.0012 6.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7707 -68.2246 -75.7713 15.1178 0.0059 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -622.916883129 Eh
Zero-point correction 0.144661 Eh
Thermal correction to Energy 0.155258 Eh
Thermal correction to Enthalpy 0.156202 Eh
Thermal correction to Gibbs Free Energy 0.107443 Eh
Sum of electronic and zero-point Energies -622.772222 Eh
Sum of electronic and thermal Energies -622.761625 Eh
Sum of electronic and thermal Enthalpies -622.760681 Eh
Sum of electronic and thermal Free Energies -622.809440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5354 -2.3472 -0.0012 6.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1611 -69.0823 -75.7713 15.1643 -0.0050 0.0014

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