GENERAL INFO

Title: 000224190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2S
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: -1591.45693858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2463 -1.1259 -0.6999 3.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0453 -83.9147 -83.1620 1.9533 3.3152 1.8017

JOB |

Energies

Energy Value Units
SCF Done: -1591.45692301 Eh
Zero-point correction 0.172898 Eh
Thermal correction to Energy 0.185547 Eh
Thermal correction to Enthalpy 0.186492 Eh
Thermal correction to Gibbs Free Energy 0.131160 Eh
Sum of electronic and zero-point Energies -1591.284025 Eh
Sum of electronic and thermal Energies -1591.271376 Eh
Sum of electronic and thermal Enthalpies -1591.270431 Eh
Sum of electronic and thermal Free Energies -1591.325763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2445 -0.9748 0.9052 3.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9785 -81.9003 -84.9346 2.8138 -0.2541 -1.2378

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