GENERAL INFO

Title: 000049406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 2 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: -1415.66552269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4135 -4.9961 -0.8395 6.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5900 -159.3379 -143.3350 24.7206 5.0590 -2.5595

JOB |

Energies

Energy Value Units
SCF Done: -1415.66545272 Eh
Zero-point correction 0.384174 Eh
Thermal correction to Energy 0.408195 Eh
Thermal correction to Enthalpy 0.409139 Eh
Thermal correction to Gibbs Free Energy 0.329368 Eh
Sum of electronic and zero-point Energies -1415.281279 Eh
Sum of electronic and thermal Energies -1415.257258 Eh
Sum of electronic and thermal Enthalpies -1415.256314 Eh
Sum of electronic and thermal Free Energies -1415.336085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4811 4.8731 1.2054 6.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0431 -155.8350 -144.2854 -22.5917 -7.1811 -4.1453

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