GENERAL INFO

Title: 000189433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Br 1 N 1 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: -1198.66562706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6678 -2.5709 0.0785 4.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1208 -132.0576 -148.0628 0.8197 3.1667 -3.0131

JOB |

Energies

Energy Value Units
SCF Done: -1198.66551787 Eh
Zero-point correction 0.290581 Eh
Thermal correction to Energy 0.311193 Eh
Thermal correction to Enthalpy 0.312137 Eh
Thermal correction to Gibbs Free Energy 0.238144 Eh
Sum of electronic and zero-point Energies -1198.374937 Eh
Sum of electronic and thermal Energies -1198.354325 Eh
Sum of electronic and thermal Enthalpies -1198.353381 Eh
Sum of electronic and thermal Free Energies -1198.427374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2231 1.4557 0.3378 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8782 -132.7472 -148.7373 3.2862 -3.5546 0.1776

Report data Creative Commons License
This HTML file Creative Commons License