GENERAL INFO

Title: 000024226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 5 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: -1621.48378883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4774 -4.0162 3.8659 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2582 -183.0444 -158.6166 -36.6806 29.9710 -8.2524

JOB |

Energies

Energy Value Units
SCF Done: -1621.48376858 Eh
Zero-point correction 0.422219 Eh
Thermal correction to Energy 0.451455 Eh
Thermal correction to Enthalpy 0.452399 Eh
Thermal correction to Gibbs Free Energy 0.358073 Eh
Sum of electronic and zero-point Energies -1621.061550 Eh
Sum of electronic and thermal Energies -1621.032313 Eh
Sum of electronic and thermal Enthalpies -1621.031369 Eh
Sum of electronic and thermal Free Energies -1621.125695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4848 2.6466 4.9038 5.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6860 -183.5814 -158.1787 -25.8261 -38.1021 0.8153

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