GENERAL INFO

Title: 000253105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO3S
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: -1454.08977309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7110 -5.7328 -0.0640 9.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5033 -166.6627 -156.6018 -2.9280 -15.5724 0.1038

JOB |

Energies

Energy Value Units
SCF Done: -1454.08991869 Eh
Zero-point correction 0.409257 Eh
Thermal correction to Energy 0.433399 Eh
Thermal correction to Enthalpy 0.434343 Eh
Thermal correction to Gibbs Free Energy 0.357964 Eh
Sum of electronic and zero-point Energies -1453.680662 Eh
Sum of electronic and thermal Energies -1453.656520 Eh
Sum of electronic and thermal Enthalpies -1453.655575 Eh
Sum of electronic and thermal Free Energies -1453.731955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4912 -5.9677 -0.7803 9.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5379 -166.4845 -157.1772 0.2159 -15.6394 -0.9524

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