GENERAL INFO

Title: 000243022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148030
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: -450.597254722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1958 -2.6000 0.0009 6.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6546 -53.5260 -59.0695 3.6536 -0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -450.597268595 Eh
Zero-point correction 0.117410 Eh
Thermal correction to Energy 0.125096 Eh
Thermal correction to Enthalpy 0.126041 Eh
Thermal correction to Gibbs Free Energy 0.084950 Eh
Sum of electronic and zero-point Energies -450.479859 Eh
Sum of electronic and thermal Energies -450.472172 Eh
Sum of electronic and thermal Enthalpies -450.471228 Eh
Sum of electronic and thermal Free Energies -450.512318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8021 3.3888 0.0009 6.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4672 -54.5067 -59.0699 4.9953 0.0005 0.0004

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