GENERAL INFO

Title: 000030348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 4 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: -1527.91716743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9469 2.7087 0.7793 6.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4919 -140.3272 -161.9627 -23.9824 -1.4811 -0.9180

JOB |

Energies

Energy Value Units
SCF Done: -1527.91717909 Eh
Zero-point correction 0.387770 Eh
Thermal correction to Energy 0.412632 Eh
Thermal correction to Enthalpy 0.413576 Eh
Thermal correction to Gibbs Free Energy 0.330820 Eh
Sum of electronic and zero-point Energies -1527.529409 Eh
Sum of electronic and thermal Energies -1527.504547 Eh
Sum of electronic and thermal Enthalpies -1527.503603 Eh
Sum of electronic and thermal Free Energies -1527.586360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8164 3.0081 0.6529 6.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7723 -142.8848 -161.9154 -25.5925 -0.4767 -1.1959

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