GENERAL INFO

Title: 000131811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75010
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: -1426.44520227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1729 -4.7045 1.6150 5.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6197 -165.0193 -163.5427 3.9562 5.8575 7.5950

JOB |

Energies

Energy Value Units
SCF Done: -1426.44514676 Eh
Zero-point correction 0.350568 Eh
Thermal correction to Energy 0.373630 Eh
Thermal correction to Enthalpy 0.374574 Eh
Thermal correction to Gibbs Free Energy 0.293675 Eh
Sum of electronic and zero-point Energies -1426.094579 Eh
Sum of electronic and thermal Energies -1426.071517 Eh
Sum of electronic and thermal Enthalpies -1426.070573 Eh
Sum of electronic and thermal Free Energies -1426.151472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5172 2.0826 -0.1969 5.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2477 -161.7419 -159.6457 2.9632 -2.1815 -8.3245

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