GENERAL INFO

Title: 000257009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO6S
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: -1409.42537072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9383 -5.9357 1.1047 7.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7873 -130.9419 -134.3269 17.7731 8.3587 2.6021

JOB |

Energies

Energy Value Units
SCF Done: -1409.42529647 Eh
Zero-point correction 0.311435 Eh
Thermal correction to Energy 0.333850 Eh
Thermal correction to Enthalpy 0.334794 Eh
Thermal correction to Gibbs Free Energy 0.256137 Eh
Sum of electronic and zero-point Energies -1409.113862 Eh
Sum of electronic and thermal Energies -1409.091446 Eh
Sum of electronic and thermal Enthalpies -1409.090502 Eh
Sum of electronic and thermal Free Energies -1409.169160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7450 5.0500 -3.5252 7.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7737 -131.8076 -135.8198 -18.8560 -0.0223 0.1278

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