GENERAL INFO

Title: 000207984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 5 O 2 S 2
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: -3322.64438582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0298 -2.8780 1.2563 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8896 -118.1431 -114.9894 -6.3786 -0.8581 0.5194

JOB |

Energies

Energy Value Units
SCF Done: -3322.64429553 Eh
Zero-point correction 0.033580 Eh
Thermal correction to Energy 0.048695 Eh
Thermal correction to Enthalpy 0.049639 Eh
Thermal correction to Gibbs Free Energy -0.013325 Eh
Sum of electronic and zero-point Energies -3322.610715 Eh
Sum of electronic and thermal Energies -3322.595601 Eh
Sum of electronic and thermal Enthalpies -3322.594657 Eh
Sum of electronic and thermal Free Energies -3322.657620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7845 -2.7053 1.7282 3.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0528 -116.7331 -116.9115 3.1852 -5.9277 1.1577

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