GENERAL INFO

Title: 000074216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 1 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: -1345.55887671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1895 6.0498 2.5687 7.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9364 -163.7183 -150.4585 23.9416 11.4781 -6.8930

JOB |

Energies

Energy Value Units
SCF Done: -1345.55880579 Eh
Zero-point correction 0.482565 Eh
Thermal correction to Energy 0.510510 Eh
Thermal correction to Enthalpy 0.511454 Eh
Thermal correction to Gibbs Free Energy 0.417691 Eh
Sum of electronic and zero-point Energies -1345.076241 Eh
Sum of electronic and thermal Energies -1345.048296 Eh
Sum of electronic and thermal Enthalpies -1345.047352 Eh
Sum of electronic and thermal Free Energies -1345.141115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1586 -6.2770 -1.9991 7.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7882 -164.1552 -149.0109 -25.6804 -9.6293 -4.9944

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