GENERAL INFO

Title: 000220653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO2S
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: -1102.03506963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3930 -0.0283 -2.0144 3.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0166 -126.2063 -127.2583 -8.4279 -8.0317 -10.8699

JOB |

Energies

Energy Value Units
SCF Done: -1102.03512563 Eh
Zero-point correction 0.230861 Eh
Thermal correction to Energy 0.248470 Eh
Thermal correction to Enthalpy 0.249415 Eh
Thermal correction to Gibbs Free Energy 0.181167 Eh
Sum of electronic and zero-point Energies -1101.804265 Eh
Sum of electronic and thermal Energies -1101.786655 Eh
Sum of electronic and thermal Enthalpies -1101.785711 Eh
Sum of electronic and thermal Free Energies -1101.853959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1373 1.5961 -1.7839 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2517 -133.9165 -116.9975 -16.3908 3.9004 4.8418

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