GENERAL INFO

Title: 000271820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClS2
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: -1794.10858523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1987 -4.4514 0.5428 4.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8283 -120.3801 -126.5682 9.5152 -3.8370 7.1498

JOB |

Energies

Energy Value Units
SCF Done: -1794.10857835 Eh
Zero-point correction 0.184246 Eh
Thermal correction to Energy 0.198911 Eh
Thermal correction to Enthalpy 0.199855 Eh
Thermal correction to Gibbs Free Energy 0.140350 Eh
Sum of electronic and zero-point Energies -1793.924332 Eh
Sum of electronic and thermal Energies -1793.909667 Eh
Sum of electronic and thermal Enthalpies -1793.908723 Eh
Sum of electronic and thermal Free Energies -1793.968228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4343 2.2913 0.1784 4.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3938 -103.8490 -125.3713 8.0309 7.3425 -3.2307

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