GENERAL INFO

Title: 000179009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -1188.75950670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6117 -1.0890 2.2084 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8117 -133.5306 -125.4915 2.3935 -0.0476 7.7852

JOB |

Energies

Energy Value Units
SCF Done: -1188.75951387 Eh
Zero-point correction 0.375305 Eh
Thermal correction to Energy 0.397237 Eh
Thermal correction to Enthalpy 0.398181 Eh
Thermal correction to Gibbs Free Energy 0.319271 Eh
Sum of electronic and zero-point Energies -1188.384209 Eh
Sum of electronic and thermal Energies -1188.362277 Eh
Sum of electronic and thermal Enthalpies -1188.361333 Eh
Sum of electronic and thermal Free Energies -1188.440242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6326 1.1006 -2.1873 2.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8328 -133.2563 -125.6560 -1.6490 -0.2826 7.5332

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