GENERAL INFO

Title: 000207866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123296
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: -2114.46798373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1687 -0.4809 -5.3300 6.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3702 -151.3928 -177.6190 -1.3039 11.5476 -5.6758

JOB |

Energies

Energy Value Units
SCF Done: -2114.46788333 Eh
Zero-point correction 0.366268 Eh
Thermal correction to Energy 0.395488 Eh
Thermal correction to Enthalpy 0.396433 Eh
Thermal correction to Gibbs Free Energy 0.303265 Eh
Sum of electronic and zero-point Energies -2114.101615 Eh
Sum of electronic and thermal Energies -2114.072395 Eh
Sum of electronic and thermal Enthalpies -2114.071451 Eh
Sum of electronic and thermal Free Energies -2114.164619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1241 2.3188 4.8529 6.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9268 -157.7439 -170.3034 -2.1962 -12.1206 -12.5848

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