GENERAL INFO

Title: 000228634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3Cl6O6S3
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: -4518.23492786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 0.0031 3.8023 3.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9507 -172.9216 -174.3212 -0.0376 -0.0361 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -4518.23490299 Eh
Zero-point correction 0.039972 Eh
Thermal correction to Energy 0.063989 Eh
Thermal correction to Enthalpy 0.064933 Eh
Thermal correction to Gibbs Free Energy -0.017483 Eh
Sum of electronic and zero-point Energies -4518.194930 Eh
Sum of electronic and thermal Energies -4518.170914 Eh
Sum of electronic and thermal Enthalpies -4518.169970 Eh
Sum of electronic and thermal Free Energies -4518.252386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0119 3.8025 3.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9009 -172.9729 -175.2893 0.0175 0.0542 0.0196

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