GENERAL INFO

Title: 000074803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 N 1 O 2 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: -926.569197327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0459 4.7412 2.3914 5.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9947 -99.7610 -91.9179 -12.8549 -4.8491 -4.6787

JOB |

Energies

Energy Value Units
SCF Done: -926.569211917 Eh
Zero-point correction 0.166620 Eh
Thermal correction to Energy 0.181081 Eh
Thermal correction to Enthalpy 0.182025 Eh
Thermal correction to Gibbs Free Energy 0.122773 Eh
Sum of electronic and zero-point Energies -926.402592 Eh
Sum of electronic and thermal Energies -926.388131 Eh
Sum of electronic and thermal Enthalpies -926.387187 Eh
Sum of electronic and thermal Free Energies -926.446439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4432 4.6529 -2.1826 5.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0396 -98.8816 -91.4739 16.9120 -6.2930 4.0079

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