GENERAL INFO

Title: 000064095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Br 2 N 2 O 2 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: -1418.20988760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1404 2.5614 2.5864 7.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8108 -180.4697 -172.7299 -4.6147 -0.4021 13.0285

JOB |

Energies

Energy Value Units
SCF Done: -1418.20979914 Eh
Zero-point correction 0.327276 Eh
Thermal correction to Energy 0.352699 Eh
Thermal correction to Enthalpy 0.353643 Eh
Thermal correction to Gibbs Free Energy 0.267918 Eh
Sum of electronic and zero-point Energies -1417.882523 Eh
Sum of electronic and thermal Energies -1417.857100 Eh
Sum of electronic and thermal Enthalpies -1417.856156 Eh
Sum of electronic and thermal Free Energies -1417.941881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4002 -1.4880 2.7892 7.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3726 -186.4546 -165.0899 -9.0038 5.7308 -8.9807

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