GENERAL INFO

Title: 000207864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1996.71777793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5912 -2.8400 -1.2837 5.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9653 -140.6585 -139.5359 14.9851 7.2478 -11.1654

JOB |

Energies

Energy Value Units
SCF Done: -1996.71766614 Eh
Zero-point correction 0.283762 Eh
Thermal correction to Energy 0.307862 Eh
Thermal correction to Enthalpy 0.308806 Eh
Thermal correction to Gibbs Free Energy 0.226656 Eh
Sum of electronic and zero-point Energies -1996.433905 Eh
Sum of electronic and thermal Energies -1996.409804 Eh
Sum of electronic and thermal Enthalpies -1996.408860 Eh
Sum of electronic and thermal Free Energies -1996.491010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4065 -1.6999 2.9116 5.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6861 -130.6678 -153.1785 -8.6111 14.8130 5.7828

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