GENERAL INFO

Title: 000153978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1885.22484860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4114 -0.2089 0.3906 0.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5569 -139.7655 -164.7193 9.0551 -4.4368 -0.7866

JOB |

Energies

Energy Value Units
SCF Done: -1885.22490064 Eh
Zero-point correction 0.324416 Eh
Thermal correction to Energy 0.351757 Eh
Thermal correction to Enthalpy 0.352702 Eh
Thermal correction to Gibbs Free Energy 0.262558 Eh
Sum of electronic and zero-point Energies -1884.900485 Eh
Sum of electronic and thermal Energies -1884.873143 Eh
Sum of electronic and thermal Enthalpies -1884.872199 Eh
Sum of electronic and thermal Free Energies -1884.962343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4333 0.1833 0.3780 0.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5611 -139.7068 -165.2762 7.9266 6.0629 2.4352

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