GENERAL INFO

Title: 000007395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4456
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: -1278.65234032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2376 0.0126 -4.4042 4.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3163 -77.3211 -80.1703 -0.0422 13.3429 0.0357

JOB |

Energies

Energy Value Units
SCF Done: -1278.65234340 Eh
Zero-point correction 0.123076 Eh
Thermal correction to Energy 0.134566 Eh
Thermal correction to Enthalpy 0.135510 Eh
Thermal correction to Gibbs Free Energy 0.084703 Eh
Sum of electronic and zero-point Energies -1278.529267 Eh
Sum of electronic and thermal Energies -1278.517778 Eh
Sum of electronic and thermal Enthalpies -1278.516833 Eh
Sum of electronic and thermal Free Energies -1278.567640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1898 -0.0070 4.4282 4.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4941 -77.3209 -80.6037 -0.0234 13.9582 -0.0122

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