GENERAL INFO

Title: 000007397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4454
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: -1278.67189941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8420 0.0099 0.2453 7.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3298 -75.7838 -86.0686 0.0086 1.0122 0.0588

JOB |

Energies

Energy Value Units
SCF Done: -1278.67190546 Eh
Zero-point correction 0.123460 Eh
Thermal correction to Energy 0.134371 Eh
Thermal correction to Enthalpy 0.135315 Eh
Thermal correction to Gibbs Free Energy 0.085309 Eh
Sum of electronic and zero-point Energies -1278.548446 Eh
Sum of electronic and thermal Energies -1278.537535 Eh
Sum of electronic and thermal Enthalpies -1278.536590 Eh
Sum of electronic and thermal Free Energies -1278.586596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8324 -0.0134 0.4610 7.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6761 -75.7922 -85.9920 -0.0052 0.3102 0.2917

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