GENERAL INFO

Title: 000266878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO6S
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: -1715.08634300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1346 5.1981 5.8148 8.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1795 -179.8506 -158.0838 -13.7468 -3.1304 -14.6573

JOB |

Energies

Energy Value Units
SCF Done: -1715.08643205 Eh
Zero-point correction 0.374148 Eh
Thermal correction to Energy 0.403388 Eh
Thermal correction to Enthalpy 0.404332 Eh
Thermal correction to Gibbs Free Energy 0.309080 Eh
Sum of electronic and zero-point Energies -1714.712284 Eh
Sum of electronic and thermal Energies -1714.683044 Eh
Sum of electronic and thermal Enthalpies -1714.682100 Eh
Sum of electronic and thermal Free Energies -1714.777352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3852 -6.7192 5.0362 8.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5332 -167.2946 -155.6424 -4.7556 12.7939 7.2390

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