GENERAL INFO

Title: 000115611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -1547.50711226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6824 -0.4623 -0.1215 5.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3412 -132.8705 -118.1204 5.5654 -2.0705 5.0919

JOB |

Energies

Energy Value Units
SCF Done: -1547.50703617 Eh
Zero-point correction 0.359976 Eh
Thermal correction to Energy 0.382767 Eh
Thermal correction to Enthalpy 0.383711 Eh
Thermal correction to Gibbs Free Energy 0.303156 Eh
Sum of electronic and zero-point Energies -1547.147060 Eh
Sum of electronic and thermal Energies -1547.124269 Eh
Sum of electronic and thermal Enthalpies -1547.123325 Eh
Sum of electronic and thermal Free Energies -1547.203880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6804 0.4690 0.1912 5.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0150 -127.4444 -123.7449 3.7632 5.1397 -8.8582

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