GENERAL INFO

Title: 000149833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82866
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: -682.600949066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4068 -5.2076 0.0027 6.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9207 -82.2805 -98.3489 8.7549 -0.0175 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -682.600904598 Eh
Zero-point correction 0.220749 Eh
Thermal correction to Energy 0.233930 Eh
Thermal correction to Enthalpy 0.234874 Eh
Thermal correction to Gibbs Free Energy 0.181825 Eh
Sum of electronic and zero-point Energies -682.380156 Eh
Sum of electronic and thermal Energies -682.366975 Eh
Sum of electronic and thermal Enthalpies -682.366031 Eh
Sum of electronic and thermal Free Energies -682.419079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7834 -4.8644 -0.0027 6.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3182 -83.8548 -98.3479 -7.7709 -0.0164 0.0014

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