GENERAL INFO

Title: 000257006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO6S
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: -1370.19038069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6429 -0.1559 1.9394 2.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9067 -127.8695 -136.3705 -14.2633 2.7465 2.3098

JOB |

Energies

Energy Value Units
SCF Done: -1370.19031725 Eh
Zero-point correction 0.285392 Eh
Thermal correction to Energy 0.305350 Eh
Thermal correction to Enthalpy 0.306294 Eh
Thermal correction to Gibbs Free Energy 0.235192 Eh
Sum of electronic and zero-point Energies -1369.904925 Eh
Sum of electronic and thermal Energies -1369.884967 Eh
Sum of electronic and thermal Enthalpies -1369.884023 Eh
Sum of electronic and thermal Free Energies -1369.955125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 1.5619 1.1787 2.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8739 -135.9686 -130.4003 -9.4625 6.5103 -2.9543

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