GENERAL INFO

Title: 000180442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Br 2 F 2 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: -1176.15571521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1446 -1.9564 3.2120 3.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4186 -122.9902 -116.5442 2.0449 -8.7542 -0.5585

JOB |

Energies

Energy Value Units
SCF Done: -1176.15581521 Eh
Zero-point correction 0.161670 Eh
Thermal correction to Energy 0.180850 Eh
Thermal correction to Enthalpy 0.181794 Eh
Thermal correction to Gibbs Free Energy 0.108462 Eh
Sum of electronic and zero-point Energies -1175.994145 Eh
Sum of electronic and thermal Energies -1175.974965 Eh
Sum of electronic and thermal Enthalpies -1175.974021 Eh
Sum of electronic and thermal Free Energies -1176.047353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4259 0.0032 -3.7388 3.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7348 -119.5545 -119.4966 3.4664 -11.1352 -4.7488

Report data Creative Commons License
This HTML file Creative Commons License