GENERAL INFO

Title: 000077054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 Cl 2 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: -1507.31142387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8756 -2.8159 -0.4701 4.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3326 -57.1874 -60.5324 -2.2494 -0.4313 0.6120

JOB |

Energies

Energy Value Units
SCF Done: -1507.31140537 Eh
Zero-point correction 0.035418 Eh
Thermal correction to Energy 0.043318 Eh
Thermal correction to Enthalpy 0.044262 Eh
Thermal correction to Gibbs Free Energy 0.001168 Eh
Sum of electronic and zero-point Energies -1507.275987 Eh
Sum of electronic and thermal Energies -1507.268087 Eh
Sum of electronic and thermal Enthalpies -1507.267143 Eh
Sum of electronic and thermal Free Energies -1507.310237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5407 -3.1565 0.0034 4.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8334 -57.7555 -60.6414 1.5057 -0.0137 -0.0074

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