GENERAL INFO

Title: 000041952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 3 S 1
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: -1336.21009417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1196 0.2861 3.9925 5.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7550 -135.6353 -137.0663 -19.8235 21.9049 -4.0865

JOB |

Energies

Energy Value Units
SCF Done: -1336.21009673 Eh
Zero-point correction 0.320288 Eh
Thermal correction to Energy 0.342597 Eh
Thermal correction to Enthalpy 0.343541 Eh
Thermal correction to Gibbs Free Energy 0.265592 Eh
Sum of electronic and zero-point Energies -1335.889809 Eh
Sum of electronic and thermal Energies -1335.867500 Eh
Sum of electronic and thermal Enthalpies -1335.866555 Eh
Sum of electronic and thermal Free Energies -1335.944504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0550 -2.2721 3.3559 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6373 -139.7377 -134.9266 -7.2993 -28.5237 1.7299

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