GENERAL INFO

Title: 000255129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO2S
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: -1508.33195240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9154 -0.6517 1.2687 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0698 -113.1856 -116.5318 4.6509 1.9403 3.7082

JOB |

Energies

Energy Value Units
SCF Done: -1508.33189431 Eh
Zero-point correction 0.182153 Eh
Thermal correction to Energy 0.197255 Eh
Thermal correction to Enthalpy 0.198200 Eh
Thermal correction to Gibbs Free Energy 0.137254 Eh
Sum of electronic and zero-point Energies -1508.149741 Eh
Sum of electronic and thermal Energies -1508.134639 Eh
Sum of electronic and thermal Enthalpies -1508.133695 Eh
Sum of electronic and thermal Free Energies -1508.194640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8615 1.4490 -0.3721 2.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8489 -117.6158 -108.5463 1.6633 -7.1692 0.3670

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