GENERAL INFO

Title: 000288668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO6S
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: -1599.72320051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7381 -5.0165 -2.7108 5.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0014 -138.1476 -154.0530 20.5533 15.3866 -13.5696

JOB |

Energies

Energy Value Units
SCF Done: -1599.72312081 Eh
Zero-point correction 0.336241 Eh
Thermal correction to Energy 0.363495 Eh
Thermal correction to Enthalpy 0.364439 Eh
Thermal correction to Gibbs Free Energy 0.273174 Eh
Sum of electronic and zero-point Energies -1599.386880 Eh
Sum of electronic and thermal Energies -1599.359626 Eh
Sum of electronic and thermal Enthalpies -1599.358682 Eh
Sum of electronic and thermal Free Energies -1599.449947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1416 4.3746 2.5522 5.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9360 -130.5488 -151.1306 -10.2141 -5.8213 -6.5884

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