GENERAL INFO

Title: 000240083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4S
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: -1259.16500048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0391 1.9118 0.5767 4.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9144 -130.3743 -126.6418 3.0264 -1.6451 -11.1871

JOB |

Energies

Energy Value Units
SCF Done: -1259.16512623 Eh
Zero-point correction 0.300896 Eh
Thermal correction to Energy 0.322441 Eh
Thermal correction to Enthalpy 0.323385 Eh
Thermal correction to Gibbs Free Energy 0.247808 Eh
Sum of electronic and zero-point Energies -1258.864230 Eh
Sum of electronic and thermal Energies -1258.842685 Eh
Sum of electronic and thermal Enthalpies -1258.841741 Eh
Sum of electronic and thermal Free Energies -1258.917318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8010 2.3098 -0.7200 4.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2868 -130.8825 -125.9281 -6.8103 1.4756 10.7548

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