GENERAL INFO

Title: 000014360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 S 2
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: -2177.35516009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.3159 0.0211 0.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4459 -124.6465 -121.1700 0.3715 -4.9358 -0.0350

JOB |

Energies

Energy Value Units
SCF Done: -2177.35511718 Eh
Zero-point correction 0.160594 Eh
Thermal correction to Energy 0.176057 Eh
Thermal correction to Enthalpy 0.177001 Eh
Thermal correction to Gibbs Free Energy 0.113157 Eh
Sum of electronic and zero-point Energies -2177.194523 Eh
Sum of electronic and thermal Energies -2177.179060 Eh
Sum of electronic and thermal Enthalpies -2177.178116 Eh
Sum of electronic and thermal Free Energies -2177.241960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.3169 0.0006 0.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9709 -124.6538 -121.6573 0.0916 4.9902 -0.0929

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