GENERAL INFO

Title: 000232089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22BrNO4S
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: -1654.89045220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3302 2.1633 -6.0305 6.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0359 -182.5410 -197.8842 12.5224 -16.4345 1.6440

JOB |

Energies

Energy Value Units
SCF Done: -1654.89048064 Eh
Zero-point correction 0.392772 Eh
Thermal correction to Energy 0.422841 Eh
Thermal correction to Enthalpy 0.423786 Eh
Thermal correction to Gibbs Free Energy 0.325548 Eh
Sum of electronic and zero-point Energies -1654.497709 Eh
Sum of electronic and thermal Energies -1654.467639 Eh
Sum of electronic and thermal Enthalpies -1654.466695 Eh
Sum of electronic and thermal Free Energies -1654.564932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4892 -0.6424 6.3391 6.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8871 -175.6458 -195.2273 -5.1221 -17.7048 12.0995

Report data Creative Commons License
This HTML file Creative Commons License