GENERAL INFO

Title: 000086593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58465
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: -342.430758663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7493 -4.8916 -0.6730 6.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9284 -53.8764 -46.1009 -1.3393 3.6756 1.7640

JOB |

Energies

Energy Value Units
SCF Done: -342.430758377 Eh
Zero-point correction 0.127050 Eh
Thermal correction to Energy 0.136109 Eh
Thermal correction to Enthalpy 0.137053 Eh
Thermal correction to Gibbs Free Energy 0.092670 Eh
Sum of electronic and zero-point Energies -342.303708 Eh
Sum of electronic and thermal Energies -342.294649 Eh
Sum of electronic and thermal Enthalpies -342.293705 Eh
Sum of electronic and thermal Free Energies -342.338089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7308 -4.8908 0.7739 6.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1337 -54.8978 -46.0797 0.2076 3.8569 -1.5153

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