GENERAL INFO

Title: 000281726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO4S
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: -1529.08492542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2695 -5.4505 -1.3504 9.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7532 -131.9852 -161.3069 -13.6506 -1.0759 1.1820

JOB |

Energies

Energy Value Units
SCF Done: -1529.08483269 Eh
Zero-point correction 0.411079 Eh
Thermal correction to Energy 0.436792 Eh
Thermal correction to Enthalpy 0.437736 Eh
Thermal correction to Gibbs Free Energy 0.355622 Eh
Sum of electronic and zero-point Energies -1528.673754 Eh
Sum of electronic and thermal Energies -1528.648041 Eh
Sum of electronic and thermal Enthalpies -1528.647096 Eh
Sum of electronic and thermal Free Energies -1528.729211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0245 6.7984 -1.3706 9.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1510 -136.8532 -161.4533 -21.3950 1.1764 0.3251

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