GENERAL INFO

Title: 000033091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 O 2 S 2
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: -1906.34246072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2406 0.7243 1.9301 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8719 -118.4154 -123.4042 -7.4653 -10.1979 -4.0135

JOB |

Energies

Energy Value Units
SCF Done: -1906.34243492 Eh
Zero-point correction 0.183895 Eh
Thermal correction to Energy 0.200753 Eh
Thermal correction to Enthalpy 0.201697 Eh
Thermal correction to Gibbs Free Energy 0.135842 Eh
Sum of electronic and zero-point Energies -1906.158540 Eh
Sum of electronic and thermal Energies -1906.141682 Eh
Sum of electronic and thermal Enthalpies -1906.140738 Eh
Sum of electronic and thermal Free Energies -1906.206593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9585 2.2444 -0.6300 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5267 -116.8485 -125.3707 -8.0829 10.1358 3.9785

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