GENERAL INFO

Title: 000147877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 6
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: -790.708455065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0458 3.3614 0.0003 3.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4388 -90.5693 -105.8148 -16.4180 -0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -790.708474446 Eh
Zero-point correction 0.207028 Eh
Thermal correction to Energy 0.222037 Eh
Thermal correction to Enthalpy 0.222981 Eh
Thermal correction to Gibbs Free Energy 0.164596 Eh
Sum of electronic and zero-point Energies -790.501446 Eh
Sum of electronic and thermal Energies -790.486438 Eh
Sum of electronic and thermal Enthalpies -790.485494 Eh
Sum of electronic and thermal Free Energies -790.543878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1382 3.3035 -0.0003 3.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7496 -92.0021 -105.8150 16.5688 0.0000 -0.0009

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