GENERAL INFO

Title: 000014503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 2 O 1 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: -1905.19585104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4744 -1.5460 -0.0002 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0500 -72.4732 -74.3492 -2.2980 -0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1905.19584152 Eh
Zero-point correction 0.024046 Eh
Thermal correction to Energy 0.032259 Eh
Thermal correction to Enthalpy 0.033203 Eh
Thermal correction to Gibbs Free Energy -0.010544 Eh
Sum of electronic and zero-point Energies -1905.171796 Eh
Sum of electronic and thermal Energies -1905.163582 Eh
Sum of electronic and thermal Enthalpies -1905.162638 Eh
Sum of electronic and thermal Free Energies -1905.206386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1609 -2.6768 0.0002 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8207 -77.2505 -74.3490 3.6575 -0.0003 0.0006

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