GENERAL INFO

Title: 000296928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15BrO2S
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: -1103.19082759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2454 2.1629 4.4861 4.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7325 -123.9597 -129.6969 -0.2194 4.3158 -6.3988

JOB |

Energies

Energy Value Units
SCF Done: -1103.19087662 Eh
Zero-point correction 0.254190 Eh
Thermal correction to Energy 0.271174 Eh
Thermal correction to Enthalpy 0.272119 Eh
Thermal correction to Gibbs Free Energy 0.206495 Eh
Sum of electronic and zero-point Energies -1102.936687 Eh
Sum of electronic and thermal Energies -1102.919702 Eh
Sum of electronic and thermal Enthalpies -1102.918758 Eh
Sum of electronic and thermal Free Energies -1102.984381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1199 -3.6310 -3.4150 4.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5611 -129.0312 -124.4330 -6.0159 -8.2799 -6.5110

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