GENERAL INFO

Title: 000239266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3O
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: -1163.00970643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2399 -2.5846 0.1530 6.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0231 -93.8238 -110.3712 7.5186 -0.0610 0.1301

JOB |

Energies

Energy Value Units
SCF Done: -1163.00972934 Eh
Zero-point correction 0.221348 Eh
Thermal correction to Energy 0.236717 Eh
Thermal correction to Enthalpy 0.237661 Eh
Thermal correction to Gibbs Free Energy 0.177265 Eh
Sum of electronic and zero-point Energies -1162.788381 Eh
Sum of electronic and thermal Energies -1162.773012 Eh
Sum of electronic and thermal Enthalpies -1162.772068 Eh
Sum of electronic and thermal Free Energies -1162.832465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1813 2.7261 -0.0090 6.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8106 -94.4599 -110.3944 -6.8805 -0.0330 0.0203

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