GENERAL INFO

Title: 000188881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1 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: -1112.40272329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5033 -2.1636 -0.4734 2.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8454 -108.3508 -120.0201 0.7985 2.7723 -0.4337

JOB |

Energies

Energy Value Units
SCF Done: -1112.40269020 Eh
Zero-point correction 0.348427 Eh
Thermal correction to Energy 0.369071 Eh
Thermal correction to Enthalpy 0.370015 Eh
Thermal correction to Gibbs Free Energy 0.296269 Eh
Sum of electronic and zero-point Energies -1112.054263 Eh
Sum of electronic and thermal Energies -1112.033619 Eh
Sum of electronic and thermal Enthalpies -1112.032675 Eh
Sum of electronic and thermal Free Energies -1112.106421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0969 2.2677 -0.0737 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1087 -109.6610 -119.2004 3.1692 -2.3226 3.0744

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