GENERAL INFO

Title: 000103685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 1 O 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: -987.789727754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 2.4988 -1.6867 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4093 -112.9042 -112.6718 -20.0618 -8.2482 -4.7939

JOB |

Energies

Energy Value Units
SCF Done: -987.789724674 Eh
Zero-point correction 0.200152 Eh
Thermal correction to Energy 0.215229 Eh
Thermal correction to Enthalpy 0.216174 Eh
Thermal correction to Gibbs Free Energy 0.154669 Eh
Sum of electronic and zero-point Energies -987.589572 Eh
Sum of electronic and thermal Energies -987.574495 Eh
Sum of electronic and thermal Enthalpies -987.573551 Eh
Sum of electronic and thermal Free Energies -987.635056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1319 -2.1094 2.1500 3.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2303 -109.5758 -109.5639 24.1583 3.5385 -2.1019

Report data Creative Commons License
This HTML file Creative Commons License