GENERAL INFO

Title: 000198317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 4 P 1 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: -1656.30277404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 -1.1980 -1.3760 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4780 -122.7337 -147.4292 -8.2196 -0.7309 4.3548

JOB |

Energies

Energy Value Units
SCF Done: -1656.30263973 Eh
Zero-point correction 0.327162 Eh
Thermal correction to Energy 0.351867 Eh
Thermal correction to Enthalpy 0.352812 Eh
Thermal correction to Gibbs Free Energy 0.268942 Eh
Sum of electronic and zero-point Energies -1655.975478 Eh
Sum of electronic and thermal Energies -1655.950772 Eh
Sum of electronic and thermal Enthalpies -1655.949828 Eh
Sum of electronic and thermal Free Energies -1656.033698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9080 -1.7738 -0.8557 2.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2461 -124.2027 -147.9405 -7.4328 -0.0953 -1.0219

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