GENERAL INFO

Title: 000089191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -1774.83434582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3411 0.1506 1.8127 2.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3888 -125.7557 -153.3893 4.5638 14.1409 -8.0989

JOB |

Energies

Energy Value Units
SCF Done: -1774.83437243 Eh
Zero-point correction 0.375068 Eh
Thermal correction to Energy 0.403627 Eh
Thermal correction to Enthalpy 0.404572 Eh
Thermal correction to Gibbs Free Energy 0.309751 Eh
Sum of electronic and zero-point Energies -1774.459304 Eh
Sum of electronic and thermal Energies -1774.430745 Eh
Sum of electronic and thermal Enthalpies -1774.429801 Eh
Sum of electronic and thermal Free Energies -1774.524621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9188 -1.0670 -1.7662 2.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5984 -141.0912 -152.2213 -11.7991 -4.7072 -15.4105

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