GENERAL INFO

Title: 000152666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 O 8 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: -1615.61394637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3023 4.1133 -3.7568 6.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0818 -119.5142 -120.5650 6.0738 -0.9710 -4.3680

JOB |

Energies

Energy Value Units
SCF Done: -1615.61402773 Eh
Zero-point correction 0.235710 Eh
Thermal correction to Energy 0.255550 Eh
Thermal correction to Enthalpy 0.256494 Eh
Thermal correction to Gibbs Free Energy 0.188078 Eh
Sum of electronic and zero-point Energies -1615.378317 Eh
Sum of electronic and thermal Energies -1615.358478 Eh
Sum of electronic and thermal Enthalpies -1615.357533 Eh
Sum of electronic and thermal Free Energies -1615.425950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0034 -3.8283 -3.3557 6.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9008 -121.9175 -120.4533 7.4596 2.5104 4.0777

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