GENERAL INFO

Title: 000099721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 3 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: -1600.41365033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7248 -2.0963 -1.0770 3.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9002 -131.8458 -135.6481 -6.5468 -13.5847 -0.1020

JOB |

Energies

Energy Value Units
SCF Done: -1600.41360335 Eh
Zero-point correction 0.330941 Eh
Thermal correction to Energy 0.351698 Eh
Thermal correction to Enthalpy 0.352643 Eh
Thermal correction to Gibbs Free Energy 0.282667 Eh
Sum of electronic and zero-point Energies -1600.082663 Eh
Sum of electronic and thermal Energies -1600.061905 Eh
Sum of electronic and thermal Enthalpies -1600.060961 Eh
Sum of electronic and thermal Free Energies -1600.130937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7415 1.5166 1.7793 3.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3303 -132.6109 -132.5877 -0.9712 13.7203 0.7084

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