GENERAL INFO

Title: 000221247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8Cl2O3S
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: -1700.27528872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5758 1.8178 0.9881 2.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9501 -83.9053 -80.4075 -5.0783 -10.3045 2.3514

JOB |

Energies

Energy Value Units
SCF Done: -1700.27526423 Eh
Zero-point correction 0.123459 Eh
Thermal correction to Energy 0.136376 Eh
Thermal correction to Enthalpy 0.137320 Eh
Thermal correction to Gibbs Free Energy 0.080775 Eh
Sum of electronic and zero-point Energies -1700.151806 Eh
Sum of electronic and thermal Energies -1700.138888 Eh
Sum of electronic and thermal Enthalpies -1700.137944 Eh
Sum of electronic and thermal Free Energies -1700.194490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3546 2.0453 -0.8605 2.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6919 -74.0957 -84.5713 -10.1666 -0.6973 1.0893

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