GENERAL INFO

Title: 000149966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4
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: -682.601856640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9360 0.6489 -0.0012 1.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7312 -94.0272 -98.4295 -2.3088 -0.0071 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -682.601855674 Eh
Zero-point correction 0.220304 Eh
Thermal correction to Energy 0.234072 Eh
Thermal correction to Enthalpy 0.235016 Eh
Thermal correction to Gibbs Free Energy 0.180740 Eh
Sum of electronic and zero-point Energies -682.381552 Eh
Sum of electronic and thermal Energies -682.367784 Eh
Sum of electronic and thermal Enthalpies -682.366839 Eh
Sum of electronic and thermal Free Energies -682.421116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9318 -0.6549 -0.0012 1.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7588 -94.0291 -98.4295 -2.0554 0.0069 0.0005

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