GENERAL INFO

Title: 000037629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Br 1 N 1 O 1 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: -1395.13975852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5873 0.5573 2.5889 5.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1715 -163.8023 -177.6145 -5.1896 0.5428 7.1744

JOB |

Energies

Energy Value Units
SCF Done: -1395.13960049 Eh
Zero-point correction 0.446316 Eh
Thermal correction to Energy 0.472819 Eh
Thermal correction to Enthalpy 0.473763 Eh
Thermal correction to Gibbs Free Energy 0.386017 Eh
Sum of electronic and zero-point Energies -1394.693285 Eh
Sum of electronic and thermal Energies -1394.666782 Eh
Sum of electronic and thermal Enthalpies -1394.665837 Eh
Sum of electronic and thermal Free Energies -1394.753583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6104 -0.2837 -2.5925 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9594 -162.2007 -178.6242 3.7434 -2.8786 6.3340

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