GENERAL INFO

Title: 000210376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 4 S 2
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: -1658.31377135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9882 0.3421 0.2589 4.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0825 -135.1806 -135.1249 -11.6802 -7.3762 3.2447

JOB |

Energies

Energy Value Units
SCF Done: -1658.31375357 Eh
Zero-point correction 0.323941 Eh
Thermal correction to Energy 0.348690 Eh
Thermal correction to Enthalpy 0.349634 Eh
Thermal correction to Gibbs Free Energy 0.262845 Eh
Sum of electronic and zero-point Energies -1657.989813 Eh
Sum of electronic and thermal Energies -1657.965064 Eh
Sum of electronic and thermal Enthalpies -1657.964119 Eh
Sum of electronic and thermal Free Energies -1658.050908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9926 -0.3720 -0.1058 4.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7217 -134.6741 -135.3653 12.0920 4.9058 3.5565

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