GENERAL INFO

Title: 000081624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1203.57957977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2974 -3.4521 0.8532 5.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2419 -74.6487 -73.0260 -4.9402 -0.9642 4.3884

JOB |

Energies

Energy Value Units
SCF Done: -1203.57953458 Eh
Zero-point correction 0.120140 Eh
Thermal correction to Energy 0.130324 Eh
Thermal correction to Enthalpy 0.131269 Eh
Thermal correction to Gibbs Free Energy 0.082604 Eh
Sum of electronic and zero-point Energies -1203.459395 Eh
Sum of electronic and thermal Energies -1203.449210 Eh
Sum of electronic and thermal Enthalpies -1203.448266 Eh
Sum of electronic and thermal Free Energies -1203.496930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9230 -3.9089 -0.6656 5.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2833 -76.2949 -72.4363 2.4991 -2.1027 -4.1359

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