GENERAL INFO

Title: 000185148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 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: -1968.75223200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4586 -3.4191 3.4068 6.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3054 -132.9341 -124.3892 -8.8135 16.8638 1.2932

JOB |

Energies

Energy Value Units
SCF Done: -1968.75220918 Eh
Zero-point correction 0.192821 Eh
Thermal correction to Energy 0.210378 Eh
Thermal correction to Enthalpy 0.211322 Eh
Thermal correction to Gibbs Free Energy 0.146143 Eh
Sum of electronic and zero-point Energies -1968.559388 Eh
Sum of electronic and thermal Energies -1968.541831 Eh
Sum of electronic and thermal Enthalpies -1968.540887 Eh
Sum of electronic and thermal Free Energies -1968.606066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3491 -2.4457 4.2760 6.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4330 -131.1312 -126.0702 -1.6055 16.8827 3.8066

Report data Creative Commons License
This HTML file Creative Commons License