GENERAL INFO

Title: 000179301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 7 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: -4075.06547203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4888 0.0458 0.0000 0.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7110 -168.5240 -169.8233 0.1436 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -4075.06547152 Eh
Zero-point correction 0.091037 Eh
Thermal correction to Energy 0.109694 Eh
Thermal correction to Enthalpy 0.110638 Eh
Thermal correction to Gibbs Free Energy 0.041918 Eh
Sum of electronic and zero-point Energies -4074.974434 Eh
Sum of electronic and thermal Energies -4074.955777 Eh
Sum of electronic and thermal Enthalpies -4074.954833 Eh
Sum of electronic and thermal Free Energies -4075.023553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 0.0402 0.0000 0.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7401 -168.5196 -169.8234 0.0236 -0.0001 0.0001

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