GENERAL INFO

Title: 000179297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2696.93272681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0167 -1.4872 0.3328 1.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0200 -126.8010 -135.5200 14.6401 -1.4201 -1.2210

JOB |

Energies

Energy Value Units
SCF Done: -2696.93269577 Eh
Zero-point correction 0.119361 Eh
Thermal correction to Energy 0.134026 Eh
Thermal correction to Enthalpy 0.134970 Eh
Thermal correction to Gibbs Free Energy 0.076332 Eh
Sum of electronic and zero-point Energies -2696.813335 Eh
Sum of electronic and thermal Energies -2696.798670 Eh
Sum of electronic and thermal Enthalpies -2696.797726 Eh
Sum of electronic and thermal Free Energies -2696.856364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3268 -1.2092 -0.3625 1.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0992 -120.4176 -135.2132 -12.9883 -1.6943 2.6288

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