GENERAL INFO

Title: 000039699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Br 1 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: -1426.50800827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0701 0.7858 2.0068 2.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4532 -150.7784 -166.9383 -12.8265 -8.2695 1.1353

JOB |

Energies

Energy Value Units
SCF Done: -1426.50802105 Eh
Zero-point correction 0.347396 Eh
Thermal correction to Energy 0.372436 Eh
Thermal correction to Enthalpy 0.373381 Eh
Thermal correction to Gibbs Free Energy 0.289290 Eh
Sum of electronic and zero-point Energies -1426.160625 Eh
Sum of electronic and thermal Energies -1426.135585 Eh
Sum of electronic and thermal Enthalpies -1426.134641 Eh
Sum of electronic and thermal Free Energies -1426.218731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1766 0.4061 2.0068 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7717 -141.7850 -167.4319 -10.3011 -3.9007 -0.3692

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