GENERAL INFO

Title: 000276663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174568
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: -493.758085648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8263 -3.1308 0.0005 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3942 -64.6432 -64.8180 -17.6295 0.0117 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -493.758092760 Eh
Zero-point correction 0.146956 Eh
Thermal correction to Energy 0.156186 Eh
Thermal correction to Enthalpy 0.157130 Eh
Thermal correction to Gibbs Free Energy 0.111793 Eh
Sum of electronic and zero-point Energies -493.611137 Eh
Sum of electronic and thermal Energies -493.601906 Eh
Sum of electronic and thermal Enthalpies -493.600962 Eh
Sum of electronic and thermal Free Energies -493.646299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9925 3.0822 0.0005 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5428 -66.3776 -64.8181 -17.3437 -0.0127 0.0131

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