GENERAL INFO

Title: 000241369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4
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: -450.631690764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0032 -5.6160 -0.0015 7.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3053 -59.2796 -62.0752 1.6889 -0.0059 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -450.631691591 Eh
Zero-point correction 0.119736 Eh
Thermal correction to Energy 0.127793 Eh
Thermal correction to Enthalpy 0.128737 Eh
Thermal correction to Gibbs Free Energy 0.087164 Eh
Sum of electronic and zero-point Energies -450.511955 Eh
Sum of electronic and thermal Energies -450.503899 Eh
Sum of electronic and thermal Enthalpies -450.502954 Eh
Sum of electronic and thermal Free Energies -450.544528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0783 5.5481 0.0015 7.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2474 -59.8695 -62.0751 -2.7775 0.0059 0.0032

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