GENERAL INFO

Title: 000017427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 5 P 1 S 2
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: -1789.24225401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2499 0.1885 4.0007 5.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6690 -105.5244 -120.4223 4.2970 -10.9645 0.3427

JOB |

Energies

Energy Value Units
SCF Done: -1789.24228764 Eh
Zero-point correction 0.243518 Eh
Thermal correction to Energy 0.264470 Eh
Thermal correction to Enthalpy 0.265414 Eh
Thermal correction to Gibbs Free Energy 0.191792 Eh
Sum of electronic and zero-point Energies -1788.998769 Eh
Sum of electronic and thermal Energies -1788.977818 Eh
Sum of electronic and thermal Enthalpies -1788.976874 Eh
Sum of electronic and thermal Free Energies -1789.050495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5502 0.1814 3.7362 5.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7329 -105.4495 -116.3376 4.2378 -9.9463 -0.0532

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