GENERAL INFO

Title: 000180566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 1 N 1 O 1 S 2
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: -1285.26066586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8621 0.1929 -0.8190 2.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3334 -111.2267 -105.9795 -1.0580 4.0430 -10.3234

JOB |

Energies

Energy Value Units
SCF Done: -1285.26065509 Eh
Zero-point correction 0.129224 Eh
Thermal correction to Energy 0.142026 Eh
Thermal correction to Enthalpy 0.142971 Eh
Thermal correction to Gibbs Free Energy 0.086771 Eh
Sum of electronic and zero-point Energies -1285.131431 Eh
Sum of electronic and thermal Energies -1285.118629 Eh
Sum of electronic and thermal Enthalpies -1285.117684 Eh
Sum of electronic and thermal Free Energies -1285.173884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8968 -0.3260 0.6857 2.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5067 -111.8673 -103.3549 4.7005 1.5593 10.5193

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