GENERAL INFO

Title: 000055894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 4 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: -2749.98101547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6882 -1.1384 0.0257 2.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1859 -90.7360 -95.9261 0.5952 -0.1224 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -2749.98101019 Eh
Zero-point correction 0.022775 Eh
Thermal correction to Energy 0.032268 Eh
Thermal correction to Enthalpy 0.033212 Eh
Thermal correction to Gibbs Free Energy -0.013731 Eh
Sum of electronic and zero-point Energies -2749.958235 Eh
Sum of electronic and thermal Energies -2749.948742 Eh
Sum of electronic and thermal Enthalpies -2749.947798 Eh
Sum of electronic and thermal Free Energies -2749.994741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7288 1.0752 -0.0301 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0404 -90.6802 -95.9265 -0.4345 0.1121 -0.0086

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