GENERAL INFO

Title: 000179286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -3094.89470908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6657 0.0000 -1.0362 3.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7423 -142.7071 -148.0056 0.0002 -6.1955 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3094.89473948 Eh
Zero-point correction 0.120239 Eh
Thermal correction to Energy 0.136606 Eh
Thermal correction to Enthalpy 0.137550 Eh
Thermal correction to Gibbs Free Energy 0.074686 Eh
Sum of electronic and zero-point Energies -3094.774500 Eh
Sum of electronic and thermal Energies -3094.758134 Eh
Sum of electronic and thermal Enthalpies -3094.757189 Eh
Sum of electronic and thermal Free Energies -3094.820054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5850 0.0000 1.2874 3.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8599 -142.7068 -146.8749 0.0000 8.1516 0.0000

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