GENERAL INFO

Title: 000017425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -2112.08851870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6424 -3.0968 4.2617 5.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7200 -108.3213 -123.0339 -0.3325 6.2067 2.3186

JOB |

Energies

Energy Value Units
SCF Done: -2112.08836389 Eh
Zero-point correction 0.241838 Eh
Thermal correction to Energy 0.264140 Eh
Thermal correction to Enthalpy 0.265085 Eh
Thermal correction to Gibbs Free Energy 0.186911 Eh
Sum of electronic and zero-point Energies -2111.846526 Eh
Sum of electronic and thermal Energies -2111.824223 Eh
Sum of electronic and thermal Enthalpies -2111.823279 Eh
Sum of electronic and thermal Free Energies -2111.901453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2609 -2.6765 4.1162 5.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5316 -111.4282 -121.8189 9.5588 8.6640 0.4237

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