GENERAL INFO

Title: 000298433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3
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: -628.504652302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7306 2.8678 0.0495 2.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4867 -73.8261 -93.5802 3.7289 -0.0663 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -628.504657460 Eh
Zero-point correction 0.225146 Eh
Thermal correction to Energy 0.238059 Eh
Thermal correction to Enthalpy 0.239004 Eh
Thermal correction to Gibbs Free Energy 0.184791 Eh
Sum of electronic and zero-point Energies -628.279512 Eh
Sum of electronic and thermal Energies -628.266598 Eh
Sum of electronic and thermal Enthalpies -628.265654 Eh
Sum of electronic and thermal Free Energies -628.319867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6418 -2.8894 0.0024 2.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1442 -74.0271 -93.5794 3.9223 -0.0210 0.0151

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