GENERAL INFO

Title: 000036273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 3 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: -1372.02369348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6091 -2.0614 -1.3247 3.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1419 -143.0730 -142.3896 13.7107 -3.2635 -5.6821

JOB |

Energies

Energy Value Units
SCF Done: -1372.02371214 Eh
Zero-point correction 0.368890 Eh
Thermal correction to Energy 0.391334 Eh
Thermal correction to Enthalpy 0.392278 Eh
Thermal correction to Gibbs Free Energy 0.315623 Eh
Sum of electronic and zero-point Energies -1371.654822 Eh
Sum of electronic and thermal Energies -1371.632378 Eh
Sum of electronic and thermal Enthalpies -1371.631434 Eh
Sum of electronic and thermal Free Energies -1371.708089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5703 2.2099 -1.1507 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1073 -144.9198 -141.6603 12.6253 3.8515 5.2656

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