GENERAL INFO

Title: 000280211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O2
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: -622.883736957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5810 2.2913 -0.0020 6.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5265 -66.4073 -75.8072 7.3517 0.0074 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -622.883748307 Eh
Zero-point correction 0.144296 Eh
Thermal correction to Energy 0.154880 Eh
Thermal correction to Enthalpy 0.155825 Eh
Thermal correction to Gibbs Free Energy 0.107240 Eh
Sum of electronic and zero-point Energies -622.739452 Eh
Sum of electronic and thermal Energies -622.728868 Eh
Sum of electronic and thermal Enthalpies -622.727924 Eh
Sum of electronic and thermal Free Energies -622.776508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6560 -2.0994 0.0020 6.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8922 -67.0753 -75.8073 -8.0612 -0.0074 0.0010

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