GENERAL INFO

Title: 000089135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56099
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: -1981.33753477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1800 1.6191 -1.0847 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1164 -138.7876 -154.5275 0.8294 17.1517 -2.4420

JOB |

Energies

Energy Value Units
SCF Done: -1981.33725607 Eh
Zero-point correction 0.359927 Eh
Thermal correction to Energy 0.389006 Eh
Thermal correction to Enthalpy 0.389950 Eh
Thermal correction to Gibbs Free Energy 0.294944 Eh
Sum of electronic and zero-point Energies -1980.977329 Eh
Sum of electronic and thermal Energies -1980.948250 Eh
Sum of electronic and thermal Enthalpies -1980.947306 Eh
Sum of electronic and thermal Free Energies -1981.042312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9463 -1.4542 -1.7619 3.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2582 -140.5192 -148.8990 12.1870 -14.8476 5.6644

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