GENERAL INFO

Title: 000014035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 4 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: -1673.79995891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9193 -0.0658 2.8613 4.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3413 -85.1202 -114.0022 3.8334 -0.6845 3.0149

JOB |

Energies

Energy Value Units
SCF Done: -1673.79992516 Eh
Zero-point correction 0.192574 Eh
Thermal correction to Energy 0.211319 Eh
Thermal correction to Enthalpy 0.212263 Eh
Thermal correction to Gibbs Free Energy 0.140513 Eh
Sum of electronic and zero-point Energies -1673.607351 Eh
Sum of electronic and thermal Energies -1673.588606 Eh
Sum of electronic and thermal Enthalpies -1673.587662 Eh
Sum of electronic and thermal Free Energies -1673.659412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0386 0.0428 -2.7351 4.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6391 -85.2735 -113.1190 -3.8498 1.4123 3.3717

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