GENERAL INFO

Title: 000266874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20BrNO5S
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: -1614.66534850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1567 0.3024 -0.1471 4.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6087 -168.6808 -198.0305 -5.6918 -16.7644 -13.8280

JOB |

Energies

Energy Value Units
SCF Done: -1614.66520497 Eh
Zero-point correction 0.358499 Eh
Thermal correction to Energy 0.386770 Eh
Thermal correction to Enthalpy 0.387714 Eh
Thermal correction to Gibbs Free Energy 0.296544 Eh
Sum of electronic and zero-point Energies -1614.306706 Eh
Sum of electronic and thermal Energies -1614.278435 Eh
Sum of electronic and thermal Enthalpies -1614.277491 Eh
Sum of electronic and thermal Free Energies -1614.368661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9445 1.3498 -0.0925 4.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7660 -172.7794 -185.3433 -16.4576 -19.4304 -14.8591

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