GENERAL INFO

Title: 000253422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO6S2
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: -2152.12598320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8537 -2.1992 -0.9122 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7548 -184.6338 -203.6691 -14.6451 55.0885 1.6210

JOB |

Energies

Energy Value Units
SCF Done: -2152.12596695 Eh
Zero-point correction 0.406698 Eh
Thermal correction to Energy 0.436846 Eh
Thermal correction to Enthalpy 0.437790 Eh
Thermal correction to Gibbs Free Energy 0.339947 Eh
Sum of electronic and zero-point Energies -2151.719269 Eh
Sum of electronic and thermal Energies -2151.689121 Eh
Sum of electronic and thermal Enthalpies -2151.688177 Eh
Sum of electronic and thermal Free Energies -2151.786019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5206 -1.3063 1.5424 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9604 -207.9560 -183.6598 37.2584 40.5295 -12.7461

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