GENERAL INFO

Title: 000106391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1680.76393845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6889 5.4302 -4.8098 9.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0739 -130.2780 -183.0387 18.7532 -7.7396 9.7634

JOB |

Energies

Energy Value Units
SCF Done: -1680.76388849 Eh
Zero-point correction 0.437312 Eh
Thermal correction to Energy 0.465727 Eh
Thermal correction to Enthalpy 0.466672 Eh
Thermal correction to Gibbs Free Energy 0.375399 Eh
Sum of electronic and zero-point Energies -1680.326576 Eh
Sum of electronic and thermal Energies -1680.298161 Eh
Sum of electronic and thermal Enthalpies -1680.297217 Eh
Sum of electronic and thermal Free Energies -1680.388489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3088 -7.3390 -3.5709 9.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0585 -128.7628 -180.5336 21.3908 3.4714 -15.8732

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