GENERAL INFO

Title: 000283557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO4S
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: -1646.89802757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3693 -0.6337 -3.0018 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5456 -189.1462 -171.4338 -14.5839 -6.4999 5.2305

JOB |

Energies

Energy Value Units
SCF Done: -1646.89798846 Eh
Zero-point correction 0.491546 Eh
Thermal correction to Energy 0.524015 Eh
Thermal correction to Enthalpy 0.524959 Eh
Thermal correction to Gibbs Free Energy 0.419561 Eh
Sum of electronic and zero-point Energies -1646.406442 Eh
Sum of electronic and thermal Energies -1646.373973 Eh
Sum of electronic and thermal Enthalpies -1646.373029 Eh
Sum of electronic and thermal Free Energies -1646.478427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1677 -0.7980 3.2402 5.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8228 -169.2807 -176.1398 21.0631 0.6894 7.5007

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