GENERAL INFO

Title: 000262268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO3S
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: -1137.92176603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0232 -3.1235 0.2116 5.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7994 -127.7060 -122.3725 -3.7798 -8.3285 9.3180

JOB |

Energies

Energy Value Units
SCF Done: -1137.92176818 Eh
Zero-point correction 0.204358 Eh
Thermal correction to Energy 0.222608 Eh
Thermal correction to Enthalpy 0.223552 Eh
Thermal correction to Gibbs Free Energy 0.151376 Eh
Sum of electronic and zero-point Energies -1137.717410 Eh
Sum of electronic and thermal Energies -1137.699161 Eh
Sum of electronic and thermal Enthalpies -1137.698216 Eh
Sum of electronic and thermal Free Energies -1137.770392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9283 -0.2117 -3.2705 5.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4803 -112.0888 -132.8840 13.4265 5.3460 -5.4735

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