GENERAL INFO

Title: 000279801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O
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: -496.116191225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5269 1.0367 0.0200 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2694 -71.7140 -64.3680 -7.1026 1.5161 0.9699

JOB |

Energies

Energy Value Units
SCF Done: -496.116183975 Eh
Zero-point correction 0.193112 Eh
Thermal correction to Energy 0.202663 Eh
Thermal correction to Enthalpy 0.203607 Eh
Thermal correction to Gibbs Free Energy 0.158304 Eh
Sum of electronic and zero-point Energies -495.923072 Eh
Sum of electronic and thermal Energies -495.913521 Eh
Sum of electronic and thermal Enthalpies -495.912576 Eh
Sum of electronic and thermal Free Energies -495.957880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5276 1.0312 -0.0720 3.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7109 -71.5476 -64.5101 -6.9969 1.8809 1.3650

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