GENERAL INFO

Title: 000076741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1944.89559195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8297 -3.5373 -0.5425 5.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8807 -127.5666 -150.8524 23.4914 6.1646 -1.2715

JOB |

Energies

Energy Value Units
SCF Done: -1944.89555355 Eh
Zero-point correction 0.320135 Eh
Thermal correction to Energy 0.345640 Eh
Thermal correction to Enthalpy 0.346584 Eh
Thermal correction to Gibbs Free Energy 0.258218 Eh
Sum of electronic and zero-point Energies -1944.575419 Eh
Sum of electronic and thermal Energies -1944.549914 Eh
Sum of electronic and thermal Enthalpies -1944.548970 Eh
Sum of electronic and thermal Free Energies -1944.637335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9545 -3.4057 0.4922 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1255 -125.8479 -150.9381 -22.9362 6.1387 1.8944

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