GENERAL INFO

Title: 000090127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 1 O 5 P 2 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: -2304.19281815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7459 4.9917 -0.0004 5.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6969 -148.1877 -149.5190 3.4484 -4.1416 -2.2459

JOB |

Energies

Energy Value Units
SCF Done: -2304.19284412 Eh
Zero-point correction 0.358766 Eh
Thermal correction to Energy 0.388044 Eh
Thermal correction to Enthalpy 0.388988 Eh
Thermal correction to Gibbs Free Energy 0.293427 Eh
Sum of electronic and zero-point Energies -2303.834078 Eh
Sum of electronic and thermal Energies -2303.804800 Eh
Sum of electronic and thermal Enthalpies -2303.803856 Eh
Sum of electronic and thermal Free Energies -2303.899417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7792 4.9648 -0.3799 5.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5494 -147.7812 -149.3299 4.7057 -4.5468 -1.9577

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