GENERAL INFO

Title: 000031252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20297
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: -342.467613294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3040 -51.1306 -48.4627 -6.9610 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -342.467607964 Eh
Zero-point correction 0.128402 Eh
Thermal correction to Energy 0.134706 Eh
Thermal correction to Enthalpy 0.135650 Eh
Thermal correction to Gibbs Free Energy 0.097873 Eh
Sum of electronic and zero-point Energies -342.339206 Eh
Sum of electronic and thermal Energies -342.332902 Eh
Sum of electronic and thermal Enthalpies -342.331958 Eh
Sum of electronic and thermal Free Energies -342.369735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9752 -51.4591 -48.4627 -6.6927 -0.0002 -0.0001

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