GENERAL INFO

Title: 000232635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrO2S
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: -871.299964738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2922 -0.0315 4.4726 7.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1505 -87.3728 -93.6263 -0.0553 8.6762 0.0624

JOB |

Energies

Energy Value Units
SCF Done: -871.299960270 Eh
Zero-point correction 0.149898 Eh
Thermal correction to Energy 0.163401 Eh
Thermal correction to Enthalpy 0.164345 Eh
Thermal correction to Gibbs Free Energy 0.104039 Eh
Sum of electronic and zero-point Energies -871.150062 Eh
Sum of electronic and thermal Energies -871.136559 Eh
Sum of electronic and thermal Enthalpies -871.135615 Eh
Sum of electronic and thermal Free Energies -871.195922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7055 -0.6217 -5.1634 7.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7854 -87.5112 -96.7267 0.2512 2.2209 -1.1424

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