GENERAL INFO

Title: 000297050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrNO2S
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: -923.068779556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7952 -0.4818 -0.0005 6.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5585 -84.4496 -92.6223 3.4182 0.0003 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -923.068767701 Eh
Zero-point correction 0.103056 Eh
Thermal correction to Energy 0.114027 Eh
Thermal correction to Enthalpy 0.114971 Eh
Thermal correction to Gibbs Free Energy 0.064466 Eh
Sum of electronic and zero-point Energies -922.965712 Eh
Sum of electronic and thermal Energies -922.954741 Eh
Sum of electronic and thermal Enthalpies -922.953797 Eh
Sum of electronic and thermal Free Energies -923.004302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4419 -2.2153 0.0005 6.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6090 -88.5751 -92.6212 -7.3977 -0.0004 0.0015

Report data Creative Commons License
This HTML file Creative Commons License