GENERAL INFO

Title: 000081625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1278.64140674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5921 -0.0614 4.6732 7.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0465 -77.7264 -84.5411 -0.0450 6.2619 0.1340

JOB |

Energies

Energy Value Units
SCF Done: -1278.64141999 Eh
Zero-point correction 0.123701 Eh
Thermal correction to Energy 0.135012 Eh
Thermal correction to Enthalpy 0.135956 Eh
Thermal correction to Gibbs Free Energy 0.084326 Eh
Sum of electronic and zero-point Energies -1278.517719 Eh
Sum of electronic and thermal Energies -1278.506408 Eh
Sum of electronic and thermal Enthalpies -1278.505464 Eh
Sum of electronic and thermal Free Energies -1278.557094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2171 -0.0672 -5.0883 7.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9598 -77.7264 -85.7402 0.0013 2.9034 -0.1479

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