GENERAL INFO

Title: 000003541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 1 N 3 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: -1498.55875925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9490 5.5814 0.4727 5.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8928 -171.5987 -173.1776 -16.1651 -9.9488 7.8564

JOB |

Energies

Energy Value Units
SCF Done: -1498.55876525 Eh
Zero-point correction 0.358187 Eh
Thermal correction to Energy 0.384374 Eh
Thermal correction to Enthalpy 0.385318 Eh
Thermal correction to Gibbs Free Energy 0.297290 Eh
Sum of electronic and zero-point Energies -1498.200578 Eh
Sum of electronic and thermal Energies -1498.174391 Eh
Sum of electronic and thermal Enthalpies -1498.173447 Eh
Sum of electronic and thermal Free Energies -1498.261475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 5.6473 1.5652 5.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0237 -177.0066 -178.0132 -21.6609 -19.0399 3.1314

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