GENERAL INFO

Title: 000124212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4 O 10 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: -2106.82399158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6385 2.4725 1.8922 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9881 -207.2434 -198.6478 -29.6597 3.1398 16.3649

JOB |

Energies

Energy Value Units
SCF Done: -2106.82396322 Eh
Zero-point correction 0.456509 Eh
Thermal correction to Energy 0.493067 Eh
Thermal correction to Enthalpy 0.494012 Eh
Thermal correction to Gibbs Free Energy 0.384209 Eh
Sum of electronic and zero-point Energies -2106.367454 Eh
Sum of electronic and thermal Energies -2106.330896 Eh
Sum of electronic and thermal Enthalpies -2106.329952 Eh
Sum of electronic and thermal Free Energies -2106.439754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4698 -2.7220 -1.6768 3.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7776 -199.7219 -199.6717 30.8713 -6.5235 14.4706

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