GENERAL INFO

Title: 000232735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138512
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: -493.712980196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3881 2.4243 0.0004 8.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9800 -48.5539 -68.0459 -4.1899 0.0030 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -493.712999203 Eh
Zero-point correction 0.145171 Eh
Thermal correction to Energy 0.155565 Eh
Thermal correction to Enthalpy 0.156509 Eh
Thermal correction to Gibbs Free Energy 0.109649 Eh
Sum of electronic and zero-point Energies -493.567828 Eh
Sum of electronic and thermal Energies -493.557435 Eh
Sum of electronic and thermal Enthalpies -493.556490 Eh
Sum of electronic and thermal Free Energies -493.603350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8948 3.7307 -0.0004 8.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7744 -51.3381 -68.0468 8.3059 0.0019 0.0006

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