GENERAL INFO

Title: 000138111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70455
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: -342.456738476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7577 -1.7384 0.0058 2.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0694 -39.2412 -51.5827 4.7659 -0.0156 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -342.456737007 Eh
Zero-point correction 0.130660 Eh
Thermal correction to Energy 0.137738 Eh
Thermal correction to Enthalpy 0.138682 Eh
Thermal correction to Gibbs Free Energy 0.099572 Eh
Sum of electronic and zero-point Energies -342.326077 Eh
Sum of electronic and thermal Energies -342.318999 Eh
Sum of electronic and thermal Enthalpies -342.318055 Eh
Sum of electronic and thermal Free Energies -342.357165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7456 -1.7505 -0.0045 2.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8101 -39.4426 -51.5827 -4.7973 -0.0138 -0.0122

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