GENERAL INFO

Title: 000089131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 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: -1942.08162964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6197 3.0796 1.8647 4.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5795 -131.7559 -147.8330 8.2776 14.1124 -2.4549

JOB |

Energies

Energy Value Units
SCF Done: -1942.08154317 Eh
Zero-point correction 0.331780 Eh
Thermal correction to Energy 0.358728 Eh
Thermal correction to Enthalpy 0.359672 Eh
Thermal correction to Gibbs Free Energy 0.269055 Eh
Sum of electronic and zero-point Energies -1941.749763 Eh
Sum of electronic and thermal Energies -1941.722815 Eh
Sum of electronic and thermal Enthalpies -1941.721871 Eh
Sum of electronic and thermal Free Energies -1941.812489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8620 -1.9939 -2.7670 4.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9209 -132.4131 -146.0646 -4.6498 -16.8906 4.5456

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