GENERAL INFO

Title: 000295896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186675
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: -450.664582403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8739 4.4838 -0.1387 6.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2924 -47.5106 -62.0939 0.6871 0.1394 -0.1722

JOB |

Energies

Energy Value Units
SCF Done: -450.664574583 Eh
Zero-point correction 0.118803 Eh
Thermal correction to Energy 0.127728 Eh
Thermal correction to Enthalpy 0.128672 Eh
Thermal correction to Gibbs Free Energy 0.085325 Eh
Sum of electronic and zero-point Energies -450.545771 Eh
Sum of electronic and thermal Energies -450.536846 Eh
Sum of electronic and thermal Enthalpies -450.535902 Eh
Sum of electronic and thermal Free Energies -450.579250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6624 4.7053 0.0019 6.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0570 -48.3777 -62.1006 -2.0450 0.0058 0.0142

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