GENERAL INFO

Title: 000248912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrO3S
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: -946.438736874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2957 0.1363 0.3600 2.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3033 -91.6408 -97.6834 6.9134 19.9541 -2.3181

JOB |

Energies

Energy Value Units
SCF Done: -946.438779411 Eh
Zero-point correction 0.154411 Eh
Thermal correction to Energy 0.168005 Eh
Thermal correction to Enthalpy 0.168949 Eh
Thermal correction to Gibbs Free Energy 0.111181 Eh
Sum of electronic and zero-point Energies -946.284368 Eh
Sum of electronic and thermal Energies -946.270775 Eh
Sum of electronic and thermal Enthalpies -946.269831 Eh
Sum of electronic and thermal Free Energies -946.327599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3282 0.0103 0.0111 2.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5848 -91.6586 -90.8540 -21.1671 0.0787 0.0453

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