GENERAL INFO

Title: 000076133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 1 Cl 1 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: -1024.70813553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -1.4359 0.0000 1.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0784 -59.2143 -66.6431 0.4797 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1024.70815130 Eh
Zero-point correction 0.045992 Eh
Thermal correction to Energy 0.052935 Eh
Thermal correction to Enthalpy 0.053879 Eh
Thermal correction to Gibbs Free Energy 0.012657 Eh
Sum of electronic and zero-point Energies -1024.662159 Eh
Sum of electronic and thermal Energies -1024.655216 Eh
Sum of electronic and thermal Enthalpies -1024.654272 Eh
Sum of electronic and thermal Free Energies -1024.695494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1779 1.4413 0.0000 1.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2680 -58.3722 -66.6430 1.4191 0.0002 -0.0002

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