GENERAL INFO

Title: 000207865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123297
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: -2114.46460612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2905 -1.0151 -4.6941 6.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5515 -147.2557 -176.4007 -2.1028 12.1858 -8.3296

JOB |

Energies

Energy Value Units
SCF Done: -2114.46452481 Eh
Zero-point correction 0.367278 Eh
Thermal correction to Energy 0.395610 Eh
Thermal correction to Enthalpy 0.396554 Eh
Thermal correction to Gibbs Free Energy 0.305179 Eh
Sum of electronic and zero-point Energies -2114.097247 Eh
Sum of electronic and thermal Energies -2114.068915 Eh
Sum of electronic and thermal Enthalpies -2114.067971 Eh
Sum of electronic and thermal Free Energies -2114.159346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5271 2.7476 3.6641 6.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0527 -162.0761 -162.4814 -8.3077 -13.8185 -15.8032

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