GENERAL INFO

Title: 000289887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O2S
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: -1319.92298599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3434 -5.1698 1.5431 6.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2439 -147.7809 -139.3298 27.3781 -12.5229 0.3033

JOB |

Energies

Energy Value Units
SCF Done: -1319.92297199 Eh
Zero-point correction 0.398258 Eh
Thermal correction to Energy 0.422905 Eh
Thermal correction to Enthalpy 0.423850 Eh
Thermal correction to Gibbs Free Energy 0.340767 Eh
Sum of electronic and zero-point Energies -1319.524714 Eh
Sum of electronic and thermal Energies -1319.500067 Eh
Sum of electronic and thermal Enthalpies -1319.499122 Eh
Sum of electronic and thermal Free Energies -1319.582205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4548 5.2442 -0.9224 6.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3896 -144.7539 -141.1305 29.5215 -3.0303 2.8359

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