GENERAL INFO

Title: 000207874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 1 O 5 P 1 S 2
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: -2114.47876150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1855 -1.5020 -3.8495 6.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0148 -148.8757 -169.6349 2.6768 20.0876 -9.8540

JOB |

Energies

Energy Value Units
SCF Done: -2114.47858144 Eh
Zero-point correction 0.367344 Eh
Thermal correction to Energy 0.395534 Eh
Thermal correction to Enthalpy 0.396479 Eh
Thermal correction to Gibbs Free Energy 0.305055 Eh
Sum of electronic and zero-point Energies -2114.111238 Eh
Sum of electronic and thermal Energies -2114.083047 Eh
Sum of electronic and thermal Enthalpies -2114.082103 Eh
Sum of electronic and thermal Free Energies -2114.173526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1888 -0.5711 4.0847 6.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5372 -146.9860 -173.3762 -1.2734 21.9227 5.7422

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