GENERAL INFO

Title: 000159245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 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: -1731.42738212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4819 3.0965 -1.8236 5.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3298 -136.9027 -164.4530 17.7731 13.4763 -7.6224

JOB |

Energies

Energy Value Units
SCF Done: -1731.42724758 Eh
Zero-point correction 0.334243 Eh
Thermal correction to Energy 0.359347 Eh
Thermal correction to Enthalpy 0.360291 Eh
Thermal correction to Gibbs Free Energy 0.277054 Eh
Sum of electronic and zero-point Energies -1731.093005 Eh
Sum of electronic and thermal Energies -1731.067901 Eh
Sum of electronic and thermal Enthalpies -1731.066957 Eh
Sum of electronic and thermal Free Energies -1731.150193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2889 -0.5233 2.5271 5.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2890 -161.6088 -150.7175 -9.2900 -4.2147 -12.9981

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