GENERAL INFO

Title: 000069529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -1847.57011635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0075 3.9568 -0.6186 4.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8491 -115.2608 -137.0072 4.1348 -6.9780 6.2824

JOB |

Energies

Energy Value Units
SCF Done: -1847.57007934 Eh
Zero-point correction 0.288221 Eh
Thermal correction to Energy 0.313042 Eh
Thermal correction to Enthalpy 0.313986 Eh
Thermal correction to Gibbs Free Energy 0.228323 Eh
Sum of electronic and zero-point Energies -1847.281858 Eh
Sum of electronic and thermal Energies -1847.257038 Eh
Sum of electronic and thermal Enthalpies -1847.256093 Eh
Sum of electronic and thermal Free Energies -1847.341756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 3.7381 1.5028 4.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1035 -114.4344 -136.5616 -2.6383 -11.6376 -2.0327

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