GENERAL INFO

Title: 000115200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93921
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: -682.606228867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4651 0.8729 -0.0006 6.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4145 -85.3513 -98.3510 -7.4747 0.0016 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -682.606233721 Eh
Zero-point correction 0.220436 Eh
Thermal correction to Energy 0.233812 Eh
Thermal correction to Enthalpy 0.234756 Eh
Thermal correction to Gibbs Free Energy 0.181049 Eh
Sum of electronic and zero-point Energies -682.385797 Eh
Sum of electronic and thermal Energies -682.372421 Eh
Sum of electronic and thermal Enthalpies -682.371477 Eh
Sum of electronic and thermal Free Energies -682.425185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4483 0.9894 0.0006 6.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0352 -85.1755 -98.3510 7.3999 0.0001 0.0030

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