GENERAL INFO

Title: 000138893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -490.449163414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0790 -0.5050 1.0528 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2967 -41.5692 -40.2734 0.6968 -2.6225 -1.2925

JOB |

Energies

Energy Value Units
SCF Done: -490.449166906 Eh
Zero-point correction 0.064137 Eh
Thermal correction to Energy 0.069983 Eh
Thermal correction to Enthalpy 0.070928 Eh
Thermal correction to Gibbs Free Energy 0.033306 Eh
Sum of electronic and zero-point Energies -490.385030 Eh
Sum of electronic and thermal Energies -490.379183 Eh
Sum of electronic and thermal Enthalpies -490.378239 Eh
Sum of electronic and thermal Free Energies -490.415861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 0.5335 0.9907 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6067 -41.4706 -40.5582 1.8068 3.4021 1.2211

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