GENERAL INFO

Title: 000201359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 5 P 1 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: -1468.72532054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0709 0.1661 1.9382 2.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5372 -105.6324 -113.6047 8.1719 1.0927 -4.2191

JOB |

Energies

Energy Value Units
SCF Done: -1468.72521796 Eh
Zero-point correction 0.278695 Eh
Thermal correction to Energy 0.300716 Eh
Thermal correction to Enthalpy 0.301661 Eh
Thermal correction to Gibbs Free Energy 0.220673 Eh
Sum of electronic and zero-point Energies -1468.446523 Eh
Sum of electronic and thermal Energies -1468.424501 Eh
Sum of electronic and thermal Enthalpies -1468.423557 Eh
Sum of electronic and thermal Free Energies -1468.504545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1205 1.1162 1.5594 2.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2065 -105.5978 -117.1437 4.1408 -1.7291 -0.8867

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