GENERAL INFO

Title: 000090126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 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: -1981.34146308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0795 0.1361 0.7769 3.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7976 -130.5817 -140.8014 -15.6244 -6.5289 -8.3358

JOB |

Energies

Energy Value Units
SCF Done: -1981.34122626 Eh
Zero-point correction 0.359525 Eh
Thermal correction to Energy 0.388571 Eh
Thermal correction to Enthalpy 0.389515 Eh
Thermal correction to Gibbs Free Energy 0.292778 Eh
Sum of electronic and zero-point Energies -1980.981701 Eh
Sum of electronic and thermal Energies -1980.952656 Eh
Sum of electronic and thermal Enthalpies -1980.951711 Eh
Sum of electronic and thermal Free Energies -1981.048448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0955 -0.3007 -0.6611 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2666 -131.8636 -143.4354 15.3886 -7.5229 8.1163

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