GENERAL INFO

Title: 000252303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl3S
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: -2243.52202600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9864 0.8123 -0.2757 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5571 -119.0472 -127.6764 2.6322 -2.5782 1.5498

JOB |

Energies

Energy Value Units
SCF Done: -2243.52203726 Eh
Zero-point correction 0.235541 Eh
Thermal correction to Energy 0.254269 Eh
Thermal correction to Enthalpy 0.255213 Eh
Thermal correction to Gibbs Free Energy 0.187731 Eh
Sum of electronic and zero-point Energies -2243.286496 Eh
Sum of electronic and thermal Energies -2243.267768 Eh
Sum of electronic and thermal Enthalpies -2243.266824 Eh
Sum of electronic and thermal Free Energies -2243.334306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0251 0.6274 -0.1755 4.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4207 -118.9620 -127.3148 1.5703 -1.9795 1.9669

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