GENERAL INFO

Title: 000137935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70610
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: -342.482042175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5173 0.1456 -0.0032 4.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8261 -39.1157 -51.5811 -5.7872 -0.0082 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -342.482041880 Eh
Zero-point correction 0.130490 Eh
Thermal correction to Energy 0.137977 Eh
Thermal correction to Enthalpy 0.138921 Eh
Thermal correction to Gibbs Free Energy 0.099306 Eh
Sum of electronic and zero-point Energies -342.351551 Eh
Sum of electronic and thermal Energies -342.344065 Eh
Sum of electronic and thermal Enthalpies -342.343121 Eh
Sum of electronic and thermal Free Energies -342.382736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5169 -0.1569 -0.0032 4.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7972 -39.1454 -51.5811 -5.8324 0.0077 -0.0068

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