GENERAL INFO

Title: 000001533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2
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: -342.491543263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7083 -2.4135 0.1282 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8732 -41.6138 -51.5541 -6.0617 0.7304 -0.8712

JOB |

Energies

Energy Value Units
SCF Done: -342.491541531 Eh
Zero-point correction 0.130486 Eh
Thermal correction to Energy 0.138131 Eh
Thermal correction to Enthalpy 0.139075 Eh
Thermal correction to Gibbs Free Energy 0.098263 Eh
Sum of electronic and zero-point Energies -342.361055 Eh
Sum of electronic and thermal Energies -342.353411 Eh
Sum of electronic and thermal Enthalpies -342.352467 Eh
Sum of electronic and thermal Free Energies -342.393278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7134 -2.4154 0.0100 2.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9080 -41.8650 -51.6344 6.1913 0.0055 -0.0121

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