GENERAL INFO

Title: 000090123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57701
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: -1981.32932868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9263 -2.1670 -1.5469 3.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0222 -146.7900 -142.6492 12.8981 -12.1460 5.0727

JOB |

Energies

Energy Value Units
SCF Done: -1981.32911352 Eh
Zero-point correction 0.359740 Eh
Thermal correction to Energy 0.388092 Eh
Thermal correction to Enthalpy 0.389036 Eh
Thermal correction to Gibbs Free Energy 0.296829 Eh
Sum of electronic and zero-point Energies -1980.969374 Eh
Sum of electronic and thermal Energies -1980.941021 Eh
Sum of electronic and thermal Enthalpies -1980.940077 Eh
Sum of electronic and thermal Free Energies -1981.032284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0084 -1.1164 2.3131 3.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7030 -148.6736 -139.0399 -17.0901 -5.5966 -1.7757

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