GENERAL INFO

Title: 000080942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 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: -1508.34680989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4734 1.9855 0.4648 2.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3175 -102.1842 -108.0502 -8.3953 -10.5843 -2.3740

JOB |

Energies

Energy Value Units
SCF Done: -1508.34682058 Eh
Zero-point correction 0.182180 Eh
Thermal correction to Energy 0.197542 Eh
Thermal correction to Enthalpy 0.198486 Eh
Thermal correction to Gibbs Free Energy 0.136297 Eh
Sum of electronic and zero-point Energies -1508.164640 Eh
Sum of electronic and thermal Energies -1508.149279 Eh
Sum of electronic and thermal Enthalpies -1508.148335 Eh
Sum of electronic and thermal Free Energies -1508.210524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5799 1.8737 -0.7324 2.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5812 -102.5749 -107.7928 9.4301 -11.0660 2.0516

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