GENERAL INFO

Title: 000070926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 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: -1313.19745676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5717 0.0963 4.7709 6.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1658 -92.8556 -92.0861 7.9918 -12.2756 0.3288

JOB |

Energies

Energy Value Units
SCF Done: -1313.19743102 Eh
Zero-point correction 0.212645 Eh
Thermal correction to Energy 0.229184 Eh
Thermal correction to Enthalpy 0.230129 Eh
Thermal correction to Gibbs Free Energy 0.165288 Eh
Sum of electronic and zero-point Energies -1312.984786 Eh
Sum of electronic and thermal Energies -1312.968247 Eh
Sum of electronic and thermal Enthalpies -1312.967302 Eh
Sum of electronic and thermal Free Energies -1313.032143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8580 3.9786 -2.0590 6.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9142 -91.3789 -90.3462 5.1109 -11.5612 -1.8662

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