GENERAL INFO

Title: 000200491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Br 1 N 1 O 1 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: -733.770070478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6723 -1.1635 -0.0004 1.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0425 -64.2618 -71.9758 1.5172 0.0037 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -733.770069582 Eh
Zero-point correction 0.079557 Eh
Thermal correction to Energy 0.088787 Eh
Thermal correction to Enthalpy 0.089731 Eh
Thermal correction to Gibbs Free Energy 0.043302 Eh
Sum of electronic and zero-point Energies -733.690513 Eh
Sum of electronic and thermal Energies -733.681283 Eh
Sum of electronic and thermal Enthalpies -733.680339 Eh
Sum of electronic and thermal Free Energies -733.726767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7330 1.1260 0.0000 1.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2236 -63.9810 -71.9758 2.7567 -0.0027 0.0000

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