GENERAL INFO

Title: 000198446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 4 P 1 S 3
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: -2189.55104871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7001 -1.2658 2.9166 4.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6585 -124.2505 -130.4866 9.8971 -0.8361 0.2151

JOB |

Energies

Energy Value Units
SCF Done: -2189.55095199 Eh
Zero-point correction 0.278299 Eh
Thermal correction to Energy 0.302360 Eh
Thermal correction to Enthalpy 0.303305 Eh
Thermal correction to Gibbs Free Energy 0.219376 Eh
Sum of electronic and zero-point Energies -2189.272653 Eh
Sum of electronic and thermal Energies -2189.248592 Eh
Sum of electronic and thermal Enthalpies -2189.247647 Eh
Sum of electronic and thermal Free Energies -2189.331576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9764 0.7063 2.8352 4.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0755 -128.1880 -126.0518 8.6789 -5.4663 -2.0829

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