GENERAL INFO

Title: 000296098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO7S2
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: -2111.94497882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4716 -5.1186 6.5451 10.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7451 -155.7173 -193.9641 -16.1958 -4.1317 13.6656

JOB |

Energies

Energy Value Units
SCF Done: -2111.94494658 Eh
Zero-point correction 0.369122 Eh
Thermal correction to Energy 0.398939 Eh
Thermal correction to Enthalpy 0.399883 Eh
Thermal correction to Gibbs Free Energy 0.301531 Eh
Sum of electronic and zero-point Energies -2111.575825 Eh
Sum of electronic and thermal Energies -2111.546008 Eh
Sum of electronic and thermal Enthalpies -2111.545064 Eh
Sum of electronic and thermal Free Energies -2111.643416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6799 6.4168 -6.9166 10.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9677 -163.0352 -194.7818 12.6302 7.1102 10.1362

Report data Creative Commons License
This HTML file Creative Commons License