GENERAL INFO

Title: 000233821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO4S
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: -1219.91064792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9234 4.1564 0.8643 4.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4702 -125.5426 -111.0047 6.8510 0.3507 -3.7647

JOB |

Energies

Energy Value Units
SCF Done: -1219.91066594 Eh
Zero-point correction 0.273226 Eh
Thermal correction to Energy 0.293077 Eh
Thermal correction to Enthalpy 0.294021 Eh
Thermal correction to Gibbs Free Energy 0.223965 Eh
Sum of electronic and zero-point Energies -1219.637440 Eh
Sum of electronic and thermal Energies -1219.617589 Eh
Sum of electronic and thermal Enthalpies -1219.616645 Eh
Sum of electronic and thermal Free Energies -1219.686701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2651 4.1311 -0.4576 4.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9198 -124.3511 -110.2623 9.3975 -2.1141 1.4505

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