GENERAL INFO

Title: 000123374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 3 S 1
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: -1930.68015752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8061 -0.2165 0.0000 0.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5744 -70.6624 -75.2526 1.6745 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1930.68015716 Eh
Zero-point correction 0.037062 Eh
Thermal correction to Energy 0.045109 Eh
Thermal correction to Enthalpy 0.046053 Eh
Thermal correction to Gibbs Free Energy 0.002539 Eh
Sum of electronic and zero-point Energies -1930.643096 Eh
Sum of electronic and thermal Energies -1930.635048 Eh
Sum of electronic and thermal Enthalpies -1930.634104 Eh
Sum of electronic and thermal Free Energies -1930.677619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 0.2326 0.0000 0.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5458 -70.5492 -75.2526 1.6910 0.0005 0.0001

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