GENERAL INFO

Title: 000028859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1 O 2 S 1
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: -1525.58759429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4081 -0.3734 1.4174 3.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5194 -104.5904 -117.7221 1.3273 -1.7753 -1.0280

JOB |

Energies

Energy Value Units
SCF Done: -1525.58761210 Eh
Zero-point correction 0.191686 Eh
Thermal correction to Energy 0.208220 Eh
Thermal correction to Enthalpy 0.209164 Eh
Thermal correction to Gibbs Free Energy 0.143577 Eh
Sum of electronic and zero-point Energies -1525.395926 Eh
Sum of electronic and thermal Energies -1525.379392 Eh
Sum of electronic and thermal Enthalpies -1525.378448 Eh
Sum of electronic and thermal Free Energies -1525.444035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4164 -0.6681 -1.2839 3.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9574 -104.7003 -117.6957 -1.4563 -1.6884 -1.4017

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