GENERAL INFO

Title: 000231862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO5S2
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: -1998.55372275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8923 -7.6706 -0.7426 8.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6470 -171.9229 -158.9940 22.6625 -3.4454 23.5386

JOB |

Energies

Energy Value Units
SCF Done: -1998.55372551 Eh
Zero-point correction 0.341423 Eh
Thermal correction to Energy 0.370654 Eh
Thermal correction to Enthalpy 0.371598 Eh
Thermal correction to Gibbs Free Energy 0.275816 Eh
Sum of electronic and zero-point Energies -1998.212302 Eh
Sum of electronic and thermal Energies -1998.183072 Eh
Sum of electronic and thermal Enthalpies -1998.182128 Eh
Sum of electronic and thermal Free Energies -1998.277909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0813 -5.4482 -4.3634 8.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0922 -142.7472 -191.8579 -15.9375 -12.9013 -10.6038

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