GENERAL INFO

Title: 000145292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1000.44565335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9262 -5.3862 1.2717 5.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6493 -98.6696 -106.1233 15.6262 -3.7616 -0.5355

JOB |

Energies

Energy Value Units
SCF Done: -1000.44565268 Eh
Zero-point correction 0.135064 Eh
Thermal correction to Energy 0.148790 Eh
Thermal correction to Enthalpy 0.149734 Eh
Thermal correction to Gibbs Free Energy 0.091767 Eh
Sum of electronic and zero-point Energies -1000.310589 Eh
Sum of electronic and thermal Energies -1000.296863 Eh
Sum of electronic and thermal Enthalpies -1000.295918 Eh
Sum of electronic and thermal Free Energies -1000.353885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7142 -5.6037 -0.0098 5.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7857 -101.6694 -105.9828 22.2252 0.0484 0.0774

Report data Creative Commons License
This HTML file Creative Commons License