GENERAL INFO

Title: 000155113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96254
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: -2506.63946309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9360 -2.3805 0.6399 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0056 -104.3217 -105.6328 8.6691 -2.1926 -1.3033

JOB |

Energies

Energy Value Units
SCF Done: -2506.63951088 Eh
Zero-point correction 0.088632 Eh
Thermal correction to Energy 0.101473 Eh
Thermal correction to Enthalpy 0.102417 Eh
Thermal correction to Gibbs Free Energy 0.047623 Eh
Sum of electronic and zero-point Energies -2506.550879 Eh
Sum of electronic and thermal Energies -2506.538038 Eh
Sum of electronic and thermal Enthalpies -2506.537093 Eh
Sum of electronic and thermal Free Energies -2506.591888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5985 2.8186 0.0106 3.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5638 -100.2730 -106.0899 10.3097 0.0422 0.0222

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