GENERAL INFO

Title: 000036028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 1 O 5 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: -1677.26475389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4791 -3.0459 -3.1695 7.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0101 -152.4395 -141.7904 28.5953 -12.9238 3.2000

JOB |

Energies

Energy Value Units
SCF Done: -1677.26479732 Eh
Zero-point correction 0.337040 Eh
Thermal correction to Energy 0.363361 Eh
Thermal correction to Enthalpy 0.364305 Eh
Thermal correction to Gibbs Free Energy 0.276953 Eh
Sum of electronic and zero-point Energies -1676.927757 Eh
Sum of electronic and thermal Energies -1676.901436 Eh
Sum of electronic and thermal Enthalpies -1676.900492 Eh
Sum of electronic and thermal Free Energies -1676.987845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3434 -2.4643 -1.7387 7.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9356 -137.8254 -146.1473 23.7062 -22.8936 -1.0989

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