GENERAL INFO

Title: 000147022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 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: -1676.50598843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0013 0.0017 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1589 -145.6578 -149.4084 -32.7819 29.2864 1.4040

JOB |

Energies

Energy Value Units
SCF Done: -1676.50602796 Eh
Zero-point correction 0.353767 Eh
Thermal correction to Energy 0.379642 Eh
Thermal correction to Enthalpy 0.380586 Eh
Thermal correction to Gibbs Free Energy 0.290827 Eh
Sum of electronic and zero-point Energies -1676.152261 Eh
Sum of electronic and thermal Energies -1676.126386 Eh
Sum of electronic and thermal Enthalpies -1676.125442 Eh
Sum of electronic and thermal Free Energies -1676.215201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0002 -0.0021 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1354 -148.7810 -146.3070 43.9992 -0.1234 0.0262

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