GENERAL INFO

Title: 000260495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2
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: -342.431946397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7130 -5.3205 -1.1029 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5937 -53.6116 -44.6125 2.5163 -2.6468 0.5645

JOB |

Energies

Energy Value Units
SCF Done: -342.431940174 Eh
Zero-point correction 0.126263 Eh
Thermal correction to Energy 0.135344 Eh
Thermal correction to Enthalpy 0.136288 Eh
Thermal correction to Gibbs Free Energy 0.092711 Eh
Sum of electronic and zero-point Energies -342.305677 Eh
Sum of electronic and thermal Energies -342.296596 Eh
Sum of electronic and thermal Enthalpies -342.295652 Eh
Sum of electronic and thermal Free Energies -342.339229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0121 -5.1778 -1.0013 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1292 -55.1860 -44.3818 1.8709 -2.1031 0.5529

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