GENERAL INFO

Title: 000064434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1584.39057275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1471 1.3316 -4.2828 5.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6890 -128.1773 -131.4494 -5.0824 9.2845 5.6785

JOB |

Energies

Energy Value Units
SCF Done: -1584.39058217 Eh
Zero-point correction 0.348052 Eh
Thermal correction to Energy 0.368812 Eh
Thermal correction to Enthalpy 0.369757 Eh
Thermal correction to Gibbs Free Energy 0.295847 Eh
Sum of electronic and zero-point Energies -1584.042531 Eh
Sum of electronic and thermal Energies -1584.021770 Eh
Sum of electronic and thermal Enthalpies -1584.020826 Eh
Sum of electronic and thermal Free Energies -1584.094735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6529 3.7689 1.5709 5.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8744 -126.9347 -129.0280 -5.3488 -6.4361 -4.9501

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