GENERAL INFO

Title: 000075672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 6 S 3
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: -4029.86747223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.1517 0.0020 0.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1016 -126.3321 -126.4659 -0.0194 -2.0243 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -4029.86746605 Eh
Zero-point correction 0.019579 Eh
Thermal correction to Energy 0.034925 Eh
Thermal correction to Enthalpy 0.035869 Eh
Thermal correction to Gibbs Free Energy -0.027670 Eh
Sum of electronic and zero-point Energies -4029.847887 Eh
Sum of electronic and thermal Energies -4029.832541 Eh
Sum of electronic and thermal Enthalpies -4029.831597 Eh
Sum of electronic and thermal Free Energies -4029.895136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.1517 0.0000 0.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0701 -126.3340 -126.4975 0.0025 2.0446 0.0004

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