GENERAL INFO

Title: 000193720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 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: -1413.27296418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6092 3.1038 2.4873 6.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7150 -150.3704 -153.3323 2.3251 7.6665 -5.9785

JOB |

Energies

Energy Value Units
SCF Done: -1413.27292178 Eh
Zero-point correction 0.422442 Eh
Thermal correction to Energy 0.448305 Eh
Thermal correction to Enthalpy 0.449250 Eh
Thermal correction to Gibbs Free Energy 0.365040 Eh
Sum of electronic and zero-point Energies -1412.850480 Eh
Sum of electronic and thermal Energies -1412.824616 Eh
Sum of electronic and thermal Enthalpies -1412.823672 Eh
Sum of electronic and thermal Free Energies -1412.907882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5909 -0.8606 3.9044 6.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0618 -148.3134 -157.2344 -6.2044 5.0619 5.6628

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