GENERAL INFO

Title: 000242573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O
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: -454.412806654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 -4.6872 -0.0024 4.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2303 -54.0179 -58.7422 1.1644 -0.0067 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -454.412782108 Eh
Zero-point correction 0.115984 Eh
Thermal correction to Energy 0.124860 Eh
Thermal correction to Enthalpy 0.125804 Eh
Thermal correction to Gibbs Free Energy 0.081698 Eh
Sum of electronic and zero-point Energies -454.296798 Eh
Sum of electronic and thermal Energies -454.287922 Eh
Sum of electronic and thermal Enthalpies -454.286978 Eh
Sum of electronic and thermal Free Energies -454.331084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7586 4.6285 0.0024 4.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1198 -54.5978 -58.7422 1.6836 0.0065 -0.0029

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