GENERAL INFO

Title: 000270109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O5S
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: -1619.11294730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6635 -3.3638 -2.7786 4.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9244 -161.5070 -167.2252 28.4215 6.4505 -2.7912

JOB |

Energies

Energy Value Units
SCF Done: -1619.11292149 Eh
Zero-point correction 0.381631 Eh
Thermal correction to Energy 0.407093 Eh
Thermal correction to Enthalpy 0.408037 Eh
Thermal correction to Gibbs Free Energy 0.323947 Eh
Sum of electronic and zero-point Energies -1618.731291 Eh
Sum of electronic and thermal Energies -1618.705828 Eh
Sum of electronic and thermal Enthalpies -1618.704884 Eh
Sum of electronic and thermal Free Energies -1618.788975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5709 4.3369 0.7293 4.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1529 -168.3544 -164.9282 -28.2500 8.2660 -1.0273

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