GENERAL INFO

Title: 000064778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 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: -1599.61285550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4216 8.9138 2.2332 11.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8300 -155.8169 -156.6214 -2.6060 5.0914 1.4905

JOB |

Energies

Energy Value Units
SCF Done: -1599.61283050 Eh
Zero-point correction 0.407829 Eh
Thermal correction to Energy 0.436230 Eh
Thermal correction to Enthalpy 0.437174 Eh
Thermal correction to Gibbs Free Energy 0.345928 Eh
Sum of electronic and zero-point Energies -1599.205001 Eh
Sum of electronic and thermal Energies -1599.176601 Eh
Sum of electronic and thermal Enthalpies -1599.175657 Eh
Sum of electronic and thermal Free Energies -1599.266902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4618 7.4773 3.7535 11.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0427 -154.7961 -156.5522 -5.5485 4.2787 0.7244

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