GENERAL INFO

Title: 000175544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 2 O 6 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: -2281.77408424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0948 0.0315 4.0438 4.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7092 -196.0227 -182.1236 -9.6064 9.5174 2.5996

JOB |

Energies

Energy Value Units
SCF Done: -2281.77387404 Eh
Zero-point correction 0.368315 Eh
Thermal correction to Energy 0.398319 Eh
Thermal correction to Enthalpy 0.399263 Eh
Thermal correction to Gibbs Free Energy 0.307295 Eh
Sum of electronic and zero-point Energies -2281.405559 Eh
Sum of electronic and thermal Energies -2281.375555 Eh
Sum of electronic and thermal Enthalpies -2281.374611 Eh
Sum of electronic and thermal Free Energies -2281.466580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4527 -1.6689 3.6568 4.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8887 -190.6962 -180.2181 -18.8511 6.0916 -5.6832

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