GENERAL INFO

Title: 000258945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClNOPS
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: -1790.99775532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0667 -3.8761 -0.0471 4.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3168 -130.4394 -116.0729 -9.1071 6.1047 -1.3602

JOB |

Energies

Energy Value Units
SCF Done: -1790.99778789 Eh
Zero-point correction 0.180543 Eh
Thermal correction to Energy 0.195893 Eh
Thermal correction to Enthalpy 0.196837 Eh
Thermal correction to Gibbs Free Energy 0.136234 Eh
Sum of electronic and zero-point Energies -1790.817245 Eh
Sum of electronic and thermal Energies -1790.801895 Eh
Sum of electronic and thermal Enthalpies -1790.800951 Eh
Sum of electronic and thermal Free Energies -1790.861554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8986 3.6738 1.5922 4.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9060 -124.9286 -119.5621 12.8894 -1.0134 -6.6341

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