GENERAL INFO

Title: 000234879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
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: -681.361122525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9255 -0.0310 2.7118 7.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2433 -93.3096 -96.1846 3.3468 -6.4812 8.6884

JOB |

Energies

Energy Value Units
SCF Done: -681.361120600 Eh
Zero-point correction 0.199359 Eh
Thermal correction to Energy 0.211397 Eh
Thermal correction to Enthalpy 0.212341 Eh
Thermal correction to Gibbs Free Energy 0.158390 Eh
Sum of electronic and zero-point Energies -681.161761 Eh
Sum of electronic and thermal Energies -681.149723 Eh
Sum of electronic and thermal Enthalpies -681.148779 Eh
Sum of electronic and thermal Free Energies -681.202730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6937 -3.1183 -0.8874 7.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6946 -104.2218 -86.8524 -6.9185 0.4288 4.3837

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