GENERAL INFO

Title: 000094640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 4 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: -2506.63659790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2952 -0.0003 -1.6900 1.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0869 -110.4646 -104.3830 -0.0142 4.9059 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -2506.63661489 Eh
Zero-point correction 0.087998 Eh
Thermal correction to Energy 0.100218 Eh
Thermal correction to Enthalpy 0.101163 Eh
Thermal correction to Gibbs Free Energy 0.047923 Eh
Sum of electronic and zero-point Energies -2506.548617 Eh
Sum of electronic and thermal Energies -2506.536397 Eh
Sum of electronic and thermal Enthalpies -2506.535452 Eh
Sum of electronic and thermal Free Energies -2506.588692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.2315 1.6998 1.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4641 -96.4864 -103.9374 0.0084 0.0035 5.1344

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