GENERAL INFO

Title: 000293160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrClNO2S
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: -1385.95488449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1471 -2.9050 -0.7555 3.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4622 -107.4515 -114.8129 7.1158 -4.4611 -10.5253

JOB |

Energies

Energy Value Units
SCF Done: -1385.95479225 Eh
Zero-point correction 0.158063 Eh
Thermal correction to Energy 0.173459 Eh
Thermal correction to Enthalpy 0.174403 Eh
Thermal correction to Gibbs Free Energy 0.110257 Eh
Sum of electronic and zero-point Energies -1385.796729 Eh
Sum of electronic and thermal Energies -1385.781333 Eh
Sum of electronic and thermal Enthalpies -1385.780389 Eh
Sum of electronic and thermal Free Energies -1385.844536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 -2.6665 1.4711 3.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6856 -124.1413 -100.5268 3.4714 -9.2378 -3.2310

Report data Creative Commons License
This HTML file Creative Commons License