GENERAL INFO

Title: 000220967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrO3S
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: -907.178883297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5234 0.0125 -2.4218 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0709 -83.6647 -93.2058 -0.0469 10.3532 0.0605

JOB |

Energies

Energy Value Units
SCF Done: -907.178848882 Eh
Zero-point correction 0.126155 Eh
Thermal correction to Energy 0.139257 Eh
Thermal correction to Enthalpy 0.140201 Eh
Thermal correction to Gibbs Free Energy 0.083756 Eh
Sum of electronic and zero-point Energies -907.052694 Eh
Sum of electronic and thermal Energies -907.039592 Eh
Sum of electronic and thermal Enthalpies -907.038647 Eh
Sum of electronic and thermal Free Energies -907.095093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6846 -0.0040 2.3122 2.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0976 -83.6647 -91.8455 -0.0227 12.7463 0.0053

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