GENERAL INFO

Title: 000210008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13O4PS2
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: -1673.81893075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9127 1.2372 4.0557 4.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0482 -91.8917 -107.3058 -1.3751 -4.6837 -6.5731

JOB |

Energies

Energy Value Units
SCF Done: -1673.81893662 Eh
Zero-point correction 0.193471 Eh
Thermal correction to Energy 0.211437 Eh
Thermal correction to Enthalpy 0.212381 Eh
Thermal correction to Gibbs Free Energy 0.143840 Eh
Sum of electronic and zero-point Energies -1673.625466 Eh
Sum of electronic and thermal Energies -1673.607499 Eh
Sum of electronic and thermal Enthalpies -1673.606555 Eh
Sum of electronic and thermal Free Energies -1673.675097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 -1.0955 4.1858 4.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8438 -91.3244 -107.1858 0.0519 2.8001 5.4303

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