GENERAL INFO

Title: 000288497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H2Cl2O2S2
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: -2247.91619981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7466 0.0000 0.0007 0.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2026 -130.7489 -118.8242 0.0007 -0.0014 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2247.91619981 Eh
Zero-point correction 0.090437 Eh
Thermal correction to Energy 0.104040 Eh
Thermal correction to Enthalpy 0.104985 Eh
Thermal correction to Gibbs Free Energy 0.048687 Eh
Sum of electronic and zero-point Energies -2247.825763 Eh
Sum of electronic and thermal Energies -2247.812159 Eh
Sum of electronic and thermal Enthalpies -2247.811215 Eh
Sum of electronic and thermal Free Energies -2247.867513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7466 0.0000 0.0007 0.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7505 -130.7489 -118.8242 0.0000 0.0011 0.0000

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