GENERAL INFO

Title: 000064950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 1
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: -455.687858846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 1.3550 -1.2021 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1902 -60.7896 -60.7655 15.1924 -1.3927 0.4962

JOB |

Energies

Energy Value Units
SCF Done: -455.687853520 Eh
Zero-point correction 0.140864 Eh
Thermal correction to Energy 0.150025 Eh
Thermal correction to Enthalpy 0.150969 Eh
Thermal correction to Gibbs Free Energy 0.105796 Eh
Sum of electronic and zero-point Energies -455.546990 Eh
Sum of electronic and thermal Energies -455.537829 Eh
Sum of electronic and thermal Enthalpies -455.536884 Eh
Sum of electronic and thermal Free Energies -455.582057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5549 -1.3826 1.1506 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5926 -61.6161 -60.8350 -14.7626 0.5997 0.7192

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