GENERAL INFO

Title: 000146816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 2 S 1
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: -1035.30356257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0415 -0.6994 -0.8954 1.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9874 -104.8635 -98.7741 0.3218 1.4331 6.3557

JOB |

Energies

Energy Value Units
SCF Done: -1035.30357455 Eh
Zero-point correction 0.326214 Eh
Thermal correction to Energy 0.346647 Eh
Thermal correction to Enthalpy 0.347591 Eh
Thermal correction to Gibbs Free Energy 0.271175 Eh
Sum of electronic and zero-point Energies -1034.977361 Eh
Sum of electronic and thermal Energies -1034.956928 Eh
Sum of electronic and thermal Enthalpies -1034.955984 Eh
Sum of electronic and thermal Free Energies -1035.032400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1022 -0.9404 -0.5258 1.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5797 -98.6101 -104.5058 0.3636 0.7201 6.6852

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