GENERAL INFO

Title: 000084393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 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: -1627.14950421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2845 1.6090 -2.0773 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7939 -77.4611 -88.0346 -7.0645 7.5580 -1.1233

JOB |

Energies

Energy Value Units
SCF Done: -1627.14953539 Eh
Zero-point correction 0.136450 Eh
Thermal correction to Energy 0.148013 Eh
Thermal correction to Enthalpy 0.148957 Eh
Thermal correction to Gibbs Free Energy 0.094606 Eh
Sum of electronic and zero-point Energies -1627.013085 Eh
Sum of electronic and thermal Energies -1627.001523 Eh
Sum of electronic and thermal Enthalpies -1627.000578 Eh
Sum of electronic and thermal Free Energies -1627.054930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3750 2.0770 1.5911 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2429 -77.1085 -87.6451 7.6166 4.6407 -1.2461

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