GENERAL INFO

Title: 000227301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO4S
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: -1298.43506582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1505 -1.2101 3.4826 4.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2922 -140.1942 -130.6670 12.6285 7.7491 3.2951

JOB |

Energies

Energy Value Units
SCF Done: -1298.43500828 Eh
Zero-point correction 0.329179 Eh
Thermal correction to Energy 0.351559 Eh
Thermal correction to Enthalpy 0.352503 Eh
Thermal correction to Gibbs Free Energy 0.272630 Eh
Sum of electronic and zero-point Energies -1298.105829 Eh
Sum of electronic and thermal Energies -1298.083449 Eh
Sum of electronic and thermal Enthalpies -1298.082505 Eh
Sum of electronic and thermal Free Energies -1298.162378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0527 0.4541 -3.7409 4.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7550 -136.5320 -135.7860 -14.1979 1.5541 -5.4475

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