GENERAL INFO

Title: 000039693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1452.98382742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4956 -0.1618 -0.0721 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2052 -143.4266 -154.5512 4.8106 -8.9067 2.3975

JOB |

Energies

Energy Value Units
SCF Done: -1452.98383808 Eh
Zero-point correction 0.384262 Eh
Thermal correction to Energy 0.408911 Eh
Thermal correction to Enthalpy 0.409855 Eh
Thermal correction to Gibbs Free Energy 0.327006 Eh
Sum of electronic and zero-point Energies -1452.599576 Eh
Sum of electronic and thermal Energies -1452.574927 Eh
Sum of electronic and thermal Enthalpies -1452.573983 Eh
Sum of electronic and thermal Free Energies -1452.656832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4990 0.0930 -0.0430 2.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8475 -142.7707 -155.6456 -3.9385 8.7346 0.9836

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