GENERAL INFO

Title: 000272524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4
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: -1181.20234361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2506 0.0862 1.6426 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8572 -107.3965 -110.1040 1.0179 -5.0553 3.0704

JOB |

Energies

Energy Value Units
SCF Done: -1181.20238251 Eh
Zero-point correction 0.237311 Eh
Thermal correction to Energy 0.253349 Eh
Thermal correction to Enthalpy 0.254293 Eh
Thermal correction to Gibbs Free Energy 0.191443 Eh
Sum of electronic and zero-point Energies -1180.965071 Eh
Sum of electronic and thermal Energies -1180.949034 Eh
Sum of electronic and thermal Enthalpies -1180.948089 Eh
Sum of electronic and thermal Free Energies -1181.010939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3763 0.7166 1.4536 1.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8449 -105.6679 -111.1726 -0.8167 -4.0098 1.2061

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