GENERAL INFO

Title: 000120885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 1 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: -1395.05689376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5500 -3.3704 1.8640 4.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4517 -111.4195 -90.5678 9.7833 1.1291 -1.6204

JOB |

Energies

Energy Value Units
SCF Done: -1395.05686855 Eh
Zero-point correction 0.171642 Eh
Thermal correction to Energy 0.185070 Eh
Thermal correction to Enthalpy 0.186014 Eh
Thermal correction to Gibbs Free Energy 0.129480 Eh
Sum of electronic and zero-point Energies -1394.885227 Eh
Sum of electronic and thermal Energies -1394.871799 Eh
Sum of electronic and thermal Enthalpies -1394.870855 Eh
Sum of electronic and thermal Free Energies -1394.927388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3008 -3.7280 -1.2836 4.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2055 -108.5345 -91.3894 -11.5483 2.2266 4.3632

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