GENERAL INFO

Title: 000063661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1457.46178782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1831 1.2879 2.9862 6.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1117 -184.1030 -176.8257 -4.3248 -0.5492 9.4703

JOB |

Energies

Energy Value Units
SCF Done: -1457.46163628 Eh
Zero-point correction 0.354295 Eh
Thermal correction to Energy 0.381198 Eh
Thermal correction to Enthalpy 0.382143 Eh
Thermal correction to Gibbs Free Energy 0.291434 Eh
Sum of electronic and zero-point Energies -1457.107341 Eh
Sum of electronic and thermal Energies -1457.080438 Eh
Sum of electronic and thermal Enthalpies -1457.079494 Eh
Sum of electronic and thermal Free Energies -1457.170202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2750 -1.1380 2.8518 6.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6553 -184.8101 -174.5045 -8.7906 4.0394 -9.6180

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