GENERAL INFO

Title: 000068878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 4 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: -1524.28730307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7071 -8.5220 1.9328 8.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0382 -144.3216 -152.5507 18.1507 -8.1911 16.3681

JOB |

Energies

Energy Value Units
SCF Done: -1524.28731105 Eh
Zero-point correction 0.403517 Eh
Thermal correction to Energy 0.430374 Eh
Thermal correction to Enthalpy 0.431318 Eh
Thermal correction to Gibbs Free Energy 0.341747 Eh
Sum of electronic and zero-point Energies -1523.883794 Eh
Sum of electronic and thermal Energies -1523.856937 Eh
Sum of electronic and thermal Enthalpies -1523.855993 Eh
Sum of electronic and thermal Free Energies -1523.945564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1228 8.0884 3.0569 8.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1787 -137.3609 -156.6551 14.2836 10.7014 -13.8275

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