GENERAL INFO

Title: 000266061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO5S
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: -1603.04113413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7899 6.2539 3.4423 7.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1035 -154.8678 -156.3029 12.3057 -1.3586 -9.3774

JOB |

Energies

Energy Value Units
SCF Done: -1603.04104575 Eh
Zero-point correction 0.389548 Eh
Thermal correction to Energy 0.416940 Eh
Thermal correction to Enthalpy 0.417884 Eh
Thermal correction to Gibbs Free Energy 0.326739 Eh
Sum of electronic and zero-point Energies -1602.651498 Eh
Sum of electronic and thermal Energies -1602.624106 Eh
Sum of electronic and thermal Enthalpies -1602.623162 Eh
Sum of electronic and thermal Free Energies -1602.714306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5310 6.0656 4.6527 7.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4996 -165.2319 -161.9885 18.0224 -2.6166 -8.9827

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