GENERAL INFO

Title: 000287275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184944
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: -342.462554193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5001 2.3251 -0.0687 5.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1967 -37.2242 -48.7951 0.7466 -0.1671 0.6542

JOB |

Energies

Energy Value Units
SCF Done: -342.462557854 Eh
Zero-point correction 0.130783 Eh
Thermal correction to Energy 0.138531 Eh
Thermal correction to Enthalpy 0.139475 Eh
Thermal correction to Gibbs Free Energy 0.098817 Eh
Sum of electronic and zero-point Energies -342.331774 Eh
Sum of electronic and thermal Energies -342.324027 Eh
Sum of electronic and thermal Enthalpies -342.323083 Eh
Sum of electronic and thermal Free Energies -342.363741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2873 2.7757 0.0681 5.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2011 -37.7435 -48.7999 -3.1386 -0.0620 -0.5807

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