GENERAL INFO

Title: 000033283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1435.82372175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4453 3.2889 -2.6244 15.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9760 -123.3782 -139.6229 23.8644 2.7416 -11.2801

JOB |

Energies

Energy Value Units
SCF Done: -1435.82350769 Eh
Zero-point correction 0.454681 Eh
Thermal correction to Energy 0.481922 Eh
Thermal correction to Enthalpy 0.482866 Eh
Thermal correction to Gibbs Free Energy 0.394417 Eh
Sum of electronic and zero-point Energies -1435.368826 Eh
Sum of electronic and thermal Energies -1435.341586 Eh
Sum of electronic and thermal Enthalpies -1435.340641 Eh
Sum of electronic and thermal Free Energies -1435.429091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4851 -0.9116 -2.3532 13.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0694 -127.5265 -147.3411 -6.1684 3.9983 7.6989

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