GENERAL INFO

Title: 000006390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1816.52797270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3069 -1.0745 0.0939 1.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4148 -55.4859 -58.9045 -3.2720 0.2848 -0.2992

JOB |

Energies

Energy Value Units
SCF Done: -1816.52793639 Eh
Zero-point correction 0.016604 Eh
Thermal correction to Energy 0.023060 Eh
Thermal correction to Enthalpy 0.024004 Eh
Thermal correction to Gibbs Free Energy -0.015048 Eh
Sum of electronic and zero-point Energies -1816.511332 Eh
Sum of electronic and thermal Energies -1816.504876 Eh
Sum of electronic and thermal Enthalpies -1816.503932 Eh
Sum of electronic and thermal Free Energies -1816.542984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3147 -1.6648 0.0174 1.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6503 -52.2255 -58.9300 0.6505 -0.0070 -0.0705

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