GENERAL INFO

Title: 000089134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 6 P 2 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: -2364.28887957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0203 -0.5650 -1.5418 5.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4094 -190.7041 -200.7926 -2.6684 -8.9888 -5.1686

JOB |

Energies

Energy Value Units
SCF Done: -2364.28901068 Eh
Zero-point correction 0.463609 Eh
Thermal correction to Energy 0.498686 Eh
Thermal correction to Enthalpy 0.499630 Eh
Thermal correction to Gibbs Free Energy 0.388454 Eh
Sum of electronic and zero-point Energies -2363.825401 Eh
Sum of electronic and thermal Energies -2363.790324 Eh
Sum of electronic and thermal Enthalpies -2363.789380 Eh
Sum of electronic and thermal Free Energies -2363.900557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8967 1.1818 1.5882 5.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3422 -189.0755 -201.5129 4.4197 8.6516 -3.3028

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