GENERAL INFO

Title: 000005467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 4 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: -1392.92561226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6537 -2.1520 -0.0976 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9571 -152.8587 -136.2379 -18.0134 23.1330 10.3906

JOB |

Energies

Energy Value Units
SCF Done: -1392.92556918 Eh
Zero-point correction 0.373348 Eh
Thermal correction to Energy 0.398343 Eh
Thermal correction to Enthalpy 0.399287 Eh
Thermal correction to Gibbs Free Energy 0.316690 Eh
Sum of electronic and zero-point Energies -1392.552221 Eh
Sum of electronic and thermal Energies -1392.527226 Eh
Sum of electronic and thermal Enthalpies -1392.526282 Eh
Sum of electronic and thermal Free Energies -1392.608879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 1.8450 0.4824 4.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0575 -145.3294 -142.9267 -11.6208 -26.9696 -11.0390

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