GENERAL INFO

Title: 000190327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 6 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: -2058.41668400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2329 0.1397 3.3461 3.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3059 -156.4890 -151.1308 5.4885 11.6850 -1.3922

JOB |

Energies

Energy Value Units
SCF Done: -2058.41673978 Eh
Zero-point correction 0.346365 Eh
Thermal correction to Energy 0.374632 Eh
Thermal correction to Enthalpy 0.375576 Eh
Thermal correction to Gibbs Free Energy 0.282833 Eh
Sum of electronic and zero-point Energies -2058.070374 Eh
Sum of electronic and thermal Energies -2058.042108 Eh
Sum of electronic and thermal Enthalpies -2058.041164 Eh
Sum of electronic and thermal Free Energies -2058.133907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1015 -0.3246 3.3785 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7733 -157.1275 -150.7993 3.1824 -9.6695 1.8935

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