GENERAL INFO

Title: 000290038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO2S
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: -1354.81353654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3000 -1.7942 3.3091 3.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4559 -80.1986 -95.6577 -11.5902 12.5001 4.4126

JOB |

Energies

Energy Value Units
SCF Done: -1354.81353006 Eh
Zero-point correction 0.135924 Eh
Thermal correction to Energy 0.147987 Eh
Thermal correction to Enthalpy 0.148932 Eh
Thermal correction to Gibbs Free Energy 0.095799 Eh
Sum of electronic and zero-point Energies -1354.677606 Eh
Sum of electronic and thermal Energies -1354.665543 Eh
Sum of electronic and thermal Enthalpies -1354.664598 Eh
Sum of electronic and thermal Free Energies -1354.717731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3028 1.6727 -3.3710 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7589 -79.3330 -95.8645 10.6297 -13.0751 3.5617

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