GENERAL INFO

Title: 000035794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23190
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: -342.434031341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4977 -0.3889 0.5613 4.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5531 -43.8733 -47.5167 2.3636 0.7000 1.4647

JOB |

Energies

Energy Value Units
SCF Done: -342.434015134 Eh
Zero-point correction 0.129545 Eh
Thermal correction to Energy 0.137006 Eh
Thermal correction to Enthalpy 0.137950 Eh
Thermal correction to Gibbs Free Energy 0.096819 Eh
Sum of electronic and zero-point Energies -342.304470 Eh
Sum of electronic and thermal Energies -342.297009 Eh
Sum of electronic and thermal Enthalpies -342.296065 Eh
Sum of electronic and thermal Free Energies -342.337196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4955 -0.0828 -0.6926 4.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3819 -43.1051 -48.0957 -1.6325 0.3942 0.0972

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