GENERAL INFO

Title: 000280037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO3S
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: -1455.29566965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6554 -1.2090 -1.0290 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7863 -139.3501 -157.0730 -5.6622 -2.3852 -13.5326

JOB |

Energies

Energy Value Units
SCF Done: -1455.29559702 Eh
Zero-point correction 0.429181 Eh
Thermal correction to Energy 0.454490 Eh
Thermal correction to Enthalpy 0.455434 Eh
Thermal correction to Gibbs Free Energy 0.371467 Eh
Sum of electronic and zero-point Energies -1454.866416 Eh
Sum of electronic and thermal Energies -1454.841107 Eh
Sum of electronic and thermal Enthalpies -1454.840163 Eh
Sum of electronic and thermal Free Energies -1454.924130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6822 1.1997 0.9955 2.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6955 -136.5704 -160.9886 10.9139 0.4097 -7.6219

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