GENERAL INFO

Title: 000121055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3
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: -626.052583722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.0017 0.2398 0.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6507 -104.6098 -85.8854 -0.0088 0.0029 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -626.052570333 Eh
Zero-point correction 0.174329 Eh
Thermal correction to Energy 0.187224 Eh
Thermal correction to Enthalpy 0.188168 Eh
Thermal correction to Gibbs Free Energy 0.134985 Eh
Sum of electronic and zero-point Energies -625.878241 Eh
Sum of electronic and thermal Energies -625.865347 Eh
Sum of electronic and thermal Enthalpies -625.864403 Eh
Sum of electronic and thermal Free Energies -625.917585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 0.0006 0.2399 0.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6299 -104.6316 -85.8795 -0.0223 0.0023 -0.0076

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