GENERAL INFO

Title: 000253764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9BrOS
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: -682.109860941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4740 -1.8787 1.7332 2.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6037 -63.6812 -65.7302 6.2367 -10.4987 0.9100

JOB |

Energies

Energy Value Units
SCF Done: -682.109847604 Eh
Zero-point correction 0.129797 Eh
Thermal correction to Energy 0.140572 Eh
Thermal correction to Enthalpy 0.141516 Eh
Thermal correction to Gibbs Free Energy 0.089775 Eh
Sum of electronic and zero-point Energies -681.980050 Eh
Sum of electronic and thermal Energies -681.969276 Eh
Sum of electronic and thermal Enthalpies -681.968332 Eh
Sum of electronic and thermal Free Energies -682.020072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0143 -2.3955 1.3922 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2212 -61.9905 -64.7185 -11.3065 5.7027 1.0654

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