GENERAL INFO

Title: 000209691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1324.52228670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3243 -1.5225 -0.4940 2.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8023 -122.0722 -107.4227 6.6439 1.8507 -9.4045

JOB |

Energies

Energy Value Units
SCF Done: -1324.52227696 Eh
Zero-point correction 0.156736 Eh
Thermal correction to Energy 0.171147 Eh
Thermal correction to Enthalpy 0.172092 Eh
Thermal correction to Gibbs Free Energy 0.112564 Eh
Sum of electronic and zero-point Energies -1324.365541 Eh
Sum of electronic and thermal Energies -1324.351130 Eh
Sum of electronic and thermal Enthalpies -1324.350185 Eh
Sum of electronic and thermal Free Energies -1324.409713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1642 -1.7887 0.2905 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4679 -123.2426 -104.1122 -10.3952 1.1795 4.9226

Report data Creative Commons License
This HTML file Creative Commons License