GENERAL INFO

Title: 000192411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 8 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: -1845.94517952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 -5.8595 -2.8226 7.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3240 -147.6227 -173.9526 -19.8197 4.4512 16.8826

JOB |

Energies

Energy Value Units
SCF Done: -1845.94504194 Eh
Zero-point correction 0.413694 Eh
Thermal correction to Energy 0.445166 Eh
Thermal correction to Enthalpy 0.446110 Eh
Thermal correction to Gibbs Free Energy 0.345903 Eh
Sum of electronic and zero-point Energies -1845.531348 Eh
Sum of electronic and thermal Energies -1845.499876 Eh
Sum of electronic and thermal Enthalpies -1845.498932 Eh
Sum of electronic and thermal Free Energies -1845.599139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8852 -3.2272 2.0726 7.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3954 -199.9701 -173.8075 -18.5461 10.8493 -12.9932

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