GENERAL INFO

Title: 000128384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1492.58066893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1151 0.3207 3.9316 22.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
40.2586 -140.8260 -155.6837 -18.9646 28.3579 -6.7379

JOB |

Energies

Energy Value Units
SCF Done: -1492.58073131 Eh
Zero-point correction 0.427969 Eh
Thermal correction to Energy 0.454217 Eh
Thermal correction to Enthalpy 0.455162 Eh
Thermal correction to Gibbs Free Energy 0.370335 Eh
Sum of electronic and zero-point Energies -1492.152763 Eh
Sum of electronic and thermal Energies -1492.126514 Eh
Sum of electronic and thermal Enthalpies -1492.125570 Eh
Sum of electronic and thermal Free Energies -1492.210397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.4304 0.3924 3.0709 21.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3881 -140.9440 -159.1397 -16.0507 18.2193 -1.9700

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