GENERAL INFO

Title: 000275696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrO2S
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: -832.042462421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2992 -0.0262 4.6845 7.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7912 -80.5211 -87.6176 -0.0330 6.3241 0.0620

JOB |

Energies

Energy Value Units
SCF Done: -832.042458036 Eh
Zero-point correction 0.123028 Eh
Thermal correction to Energy 0.134560 Eh
Thermal correction to Enthalpy 0.135504 Eh
Thermal correction to Gibbs Free Energy 0.081212 Eh
Sum of electronic and zero-point Energies -831.919430 Eh
Sum of electronic and thermal Energies -831.907898 Eh
Sum of electronic and thermal Enthalpies -831.906954 Eh
Sum of electronic and thermal Free Energies -831.961246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5821 -0.1241 -5.3872 7.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4947 -80.5254 -90.0239 -0.0411 -1.1145 -0.2359

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