GENERAL INFO

Title: 000059393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -1167.67503934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6469 2.7929 -2.1270 4.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8929 -123.3969 -127.2691 3.3666 -0.8183 2.0355

JOB |

Energies

Energy Value Units
SCF Done: -1167.67499798 Eh
Zero-point correction 0.364105 Eh
Thermal correction to Energy 0.386040 Eh
Thermal correction to Enthalpy 0.386984 Eh
Thermal correction to Gibbs Free Energy 0.308868 Eh
Sum of electronic and zero-point Energies -1167.310893 Eh
Sum of electronic and thermal Energies -1167.288958 Eh
Sum of electronic and thermal Enthalpies -1167.288014 Eh
Sum of electronic and thermal Free Energies -1167.366130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7738 -2.4845 -2.3378 4.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5877 -122.6365 -127.5027 4.0413 3.2575 -0.7392

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