GENERAL INFO

Title: 000069359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 1 O 3 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: -1162.31703478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3566 0.1088 1.0413 4.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1655 -59.7906 -59.5116 -0.1975 0.5718 1.1823

JOB |

Energies

Energy Value Units
SCF Done: -1162.31703747 Eh
Zero-point correction 0.076135 Eh
Thermal correction to Energy 0.085517 Eh
Thermal correction to Enthalpy 0.086461 Eh
Thermal correction to Gibbs Free Energy 0.040535 Eh
Sum of electronic and zero-point Energies -1162.240903 Eh
Sum of electronic and thermal Energies -1162.231521 Eh
Sum of electronic and thermal Enthalpies -1162.230577 Eh
Sum of electronic and thermal Free Energies -1162.276503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2642 1.1204 0.7987 4.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3453 -58.4811 -60.7337 0.8749 1.1647 -0.2752

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