GENERAL INFO

Title: 000210290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -1626.00654243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0659 -1.3893 0.4867 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9054 -144.7799 -135.6172 -8.8227 7.9767 2.2311

JOB |

Energies

Energy Value Units
SCF Done: -1626.00652969 Eh
Zero-point correction 0.416896 Eh
Thermal correction to Energy 0.441946 Eh
Thermal correction to Enthalpy 0.442890 Eh
Thermal correction to Gibbs Free Energy 0.357272 Eh
Sum of electronic and zero-point Energies -1625.589634 Eh
Sum of electronic and thermal Energies -1625.564584 Eh
Sum of electronic and thermal Enthalpies -1625.563640 Eh
Sum of electronic and thermal Free Energies -1625.649257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0575 -1.1397 0.9789 5.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7058 -142.1516 -138.4158 -4.5633 10.4121 4.7452

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