GENERAL INFO

Title: 000169393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 O 3 S 1
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: -907.194444859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5134 -0.0414 3.5275 4.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2720 -84.5600 -92.1789 0.2605 0.8802 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -907.194449253 Eh
Zero-point correction 0.126642 Eh
Thermal correction to Energy 0.139424 Eh
Thermal correction to Enthalpy 0.140368 Eh
Thermal correction to Gibbs Free Energy 0.084798 Eh
Sum of electronic and zero-point Energies -907.067807 Eh
Sum of electronic and thermal Energies -907.055025 Eh
Sum of electronic and thermal Enthalpies -907.054081 Eh
Sum of electronic and thermal Free Energies -907.109652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0736 -0.0098 3.8030 4.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4546 -84.5569 -91.2385 -0.0548 3.7804 -0.0112

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