GENERAL INFO

Title: 000090124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57622
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: -1981.34324231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7863 -0.3714 -0.9484 1.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3375 -129.3153 -157.7184 -2.3789 -8.5040 -2.0849

JOB |

Energies

Energy Value Units
SCF Done: -1981.34293951 Eh
Zero-point correction 0.358310 Eh
Thermal correction to Energy 0.386044 Eh
Thermal correction to Enthalpy 0.386988 Eh
Thermal correction to Gibbs Free Energy 0.294524 Eh
Sum of electronic and zero-point Energies -1980.984630 Eh
Sum of electronic and thermal Energies -1980.956895 Eh
Sum of electronic and thermal Enthalpies -1980.955951 Eh
Sum of electronic and thermal Free Energies -1981.048416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6190 0.4323 -1.0415 1.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5264 -129.2077 -158.6504 1.8484 4.6838 0.8970

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