GENERAL INFO

Title: 000208647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 6 P 1 S 4
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: -2854.38152038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9163 -1.8111 -2.9589 3.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4817 -167.1586 -180.3876 4.0989 -14.7076 -9.9886

JOB |

Energies

Energy Value Units
SCF Done: -2854.38142290 Eh
Zero-point correction 0.347277 Eh
Thermal correction to Energy 0.377466 Eh
Thermal correction to Enthalpy 0.378410 Eh
Thermal correction to Gibbs Free Energy 0.280768 Eh
Sum of electronic and zero-point Energies -2854.034146 Eh
Sum of electronic and thermal Energies -2854.003957 Eh
Sum of electronic and thermal Enthalpies -2854.003013 Eh
Sum of electronic and thermal Free Energies -2854.100654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 1.8571 2.6945 3.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1080 -167.4614 -174.8428 -1.7372 13.2760 -11.2339

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