GENERAL INFO

Title: 000295893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N6
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: -598.067703353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5175 -3.8080 -0.0680 6.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2149 -71.1683 -78.6202 -27.3730 -0.9672 -0.2920

JOB |

Energies

Energy Value Units
SCF Done: -598.067696783 Eh
Zero-point correction 0.135007 Eh
Thermal correction to Energy 0.146169 Eh
Thermal correction to Enthalpy 0.147114 Eh
Thermal correction to Gibbs Free Energy 0.098564 Eh
Sum of electronic and zero-point Energies -597.932690 Eh
Sum of electronic and thermal Energies -597.921527 Eh
Sum of electronic and thermal Enthalpies -597.920583 Eh
Sum of electronic and thermal Free Energies -597.969133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8069 3.3508 -0.0007 6.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2856 -75.9684 -78.5819 25.8363 -0.0353 -0.0122

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