GENERAL INFO

Title: 000013851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 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: -565.336912789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5948 -0.7840 0.0002 1.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6180 -48.2631 -55.2189 -0.7175 -0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -565.336919935 Eh
Zero-point correction 0.055441 Eh
Thermal correction to Energy 0.061039 Eh
Thermal correction to Enthalpy 0.061983 Eh
Thermal correction to Gibbs Free Energy 0.024493 Eh
Sum of electronic and zero-point Energies -565.281479 Eh
Sum of electronic and thermal Energies -565.275881 Eh
Sum of electronic and thermal Enthalpies -565.274936 Eh
Sum of electronic and thermal Free Energies -565.312427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5280 0.9070 0.0002 1.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7445 -47.9417 -55.2188 0.5992 0.0018 0.0003

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