GENERAL INFO

Title: 000140206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73878
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: -1930.68223374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 1.9503 -0.0002 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5797 -69.4626 -75.2395 -2.2138 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1930.68220562 Eh
Zero-point correction 0.037098 Eh
Thermal correction to Energy 0.045077 Eh
Thermal correction to Enthalpy 0.046021 Eh
Thermal correction to Gibbs Free Energy 0.002725 Eh
Sum of electronic and zero-point Energies -1930.645108 Eh
Sum of electronic and thermal Energies -1930.637129 Eh
Sum of electronic and thermal Enthalpies -1930.636185 Eh
Sum of electronic and thermal Free Energies -1930.679481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 -1.9433 -0.0002 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9255 -68.4748 -75.2393 -1.9618 0.0001 0.0000

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