GENERAL INFO

Title: 000131510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 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: -1397.38730045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1267 -1.3455 0.4521 1.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3631 -148.3320 -154.0704 -31.6793 -3.1485 4.5092

JOB |

Energies

Energy Value Units
SCF Done: -1397.38724958 Eh
Zero-point correction 0.432752 Eh
Thermal correction to Energy 0.460291 Eh
Thermal correction to Enthalpy 0.461235 Eh
Thermal correction to Gibbs Free Energy 0.373843 Eh
Sum of electronic and zero-point Energies -1396.954498 Eh
Sum of electronic and thermal Energies -1396.926958 Eh
Sum of electronic and thermal Enthalpies -1396.926014 Eh
Sum of electronic and thermal Free Energies -1397.013407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2711 1.2425 0.6449 1.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7797 -155.2833 -154.9065 -27.2281 -2.0357 -2.7822

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