GENERAL INFO

Title: 000248632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl4S
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: -2506.63565894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8095 -2.0537 0.1296 2.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6201 -99.7818 -106.6659 5.3434 2.7872 1.9571

JOB |

Energies

Energy Value Units
SCF Done: -2506.63566129 Eh
Zero-point correction 0.088360 Eh
Thermal correction to Energy 0.100937 Eh
Thermal correction to Enthalpy 0.101881 Eh
Thermal correction to Gibbs Free Energy 0.046524 Eh
Sum of electronic and zero-point Energies -2506.547301 Eh
Sum of electronic and thermal Energies -2506.534724 Eh
Sum of electronic and thermal Enthalpies -2506.533780 Eh
Sum of electronic and thermal Free Energies -2506.589137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6143 2.2104 0.1284 2.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9626 -97.7121 -106.6428 6.1325 -2.4262 -2.0370

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