GENERAL INFO

Title: 000186031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 7 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: -1735.57933676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5453 -1.6010 3.6834 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0896 -127.9326 -142.6201 -13.6765 -8.9391 6.2660

JOB |

Energies

Energy Value Units
SCF Done: -1735.57908615 Eh
Zero-point correction 0.346910 Eh
Thermal correction to Energy 0.373229 Eh
Thermal correction to Enthalpy 0.374173 Eh
Thermal correction to Gibbs Free Energy 0.286617 Eh
Sum of electronic and zero-point Energies -1735.232176 Eh
Sum of electronic and thermal Energies -1735.205857 Eh
Sum of electronic and thermal Enthalpies -1735.204913 Eh
Sum of electronic and thermal Free Energies -1735.292469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0946 0.4688 3.5799 4.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4327 -140.2353 -141.4130 -12.4350 10.6543 -2.4602

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