GENERAL INFO

Title: 000261883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O
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: -493.720608682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7198 0.1707 0.0263 5.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6775 -64.8580 -65.2768 4.8865 0.1630 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -493.720609082 Eh
Zero-point correction 0.145058 Eh
Thermal correction to Energy 0.155373 Eh
Thermal correction to Enthalpy 0.156317 Eh
Thermal correction to Gibbs Free Energy 0.107412 Eh
Sum of electronic and zero-point Energies -493.575552 Eh
Sum of electronic and thermal Energies -493.565237 Eh
Sum of electronic and thermal Enthalpies -493.564292 Eh
Sum of electronic and thermal Free Energies -493.613197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7135 0.3206 0.0013 5.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5683 -65.1449 -65.2756 5.3967 0.0151 -0.0057

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