GENERAL INFO

Title: 000294944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO4S
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: -1488.87195804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1567 0.6194 1.2409 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2564 -146.3194 -142.3871 11.4405 3.5950 6.6939

JOB |

Energies

Energy Value Units
SCF Done: -1488.87184827 Eh
Zero-point correction 0.362479 Eh
Thermal correction to Energy 0.387654 Eh
Thermal correction to Enthalpy 0.388598 Eh
Thermal correction to Gibbs Free Energy 0.299544 Eh
Sum of electronic and zero-point Energies -1488.509369 Eh
Sum of electronic and thermal Energies -1488.484195 Eh
Sum of electronic and thermal Enthalpies -1488.483250 Eh
Sum of electronic and thermal Free Energies -1488.572304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1454 1.1196 0.8482 2.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1720 -139.9209 -149.6191 11.2290 -2.3581 5.4238

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