GENERAL INFO

Title: 000255121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrOS
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: -757.048758694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3312 -4.1093 -0.0093 4.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1920 -75.5491 -76.9484 4.7005 0.0097 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -757.048786018 Eh
Zero-point correction 0.119833 Eh
Thermal correction to Energy 0.130553 Eh
Thermal correction to Enthalpy 0.131497 Eh
Thermal correction to Gibbs Free Energy 0.081090 Eh
Sum of electronic and zero-point Energies -756.928953 Eh
Sum of electronic and thermal Energies -756.918233 Eh
Sum of electronic and thermal Enthalpies -756.917289 Eh
Sum of electronic and thermal Free Energies -756.967696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0809 4.1220 -0.0007 4.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8082 -74.8827 -76.9482 8.9636 -0.0038 -0.0009

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