GENERAL INFO

Title: 000110149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 1 O 3 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: -1076.66701825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9756 -3.5951 0.9939 5.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4326 -102.3833 -116.1261 -2.6066 -8.8579 1.3811

JOB |

Energies

Energy Value Units
SCF Done: -1076.66707124 Eh
Zero-point correction 0.161831 Eh
Thermal correction to Energy 0.177110 Eh
Thermal correction to Enthalpy 0.178054 Eh
Thermal correction to Gibbs Free Energy 0.118506 Eh
Sum of electronic and zero-point Energies -1076.505240 Eh
Sum of electronic and thermal Energies -1076.489962 Eh
Sum of electronic and thermal Enthalpies -1076.489017 Eh
Sum of electronic and thermal Free Energies -1076.548565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4719 4.6989 1.2343 5.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5834 -95.0965 -116.7505 -1.9261 8.0295 -3.1107

Report data Creative Commons License
This HTML file Creative Commons License