GENERAL INFO

Title: 000161397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 O 6 P 2 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: -2284.78865975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7974 0.4521 -4.2180 4.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2725 -149.8505 -138.9108 26.9099 4.3023 0.8807

JOB |

Energies

Energy Value Units
SCF Done: -2284.78842334 Eh
Zero-point correction 0.315958 Eh
Thermal correction to Energy 0.342587 Eh
Thermal correction to Enthalpy 0.343532 Eh
Thermal correction to Gibbs Free Energy 0.253982 Eh
Sum of electronic and zero-point Energies -2284.472466 Eh
Sum of electronic and thermal Energies -2284.445836 Eh
Sum of electronic and thermal Enthalpies -2284.444892 Eh
Sum of electronic and thermal Free Energies -2284.534441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1644 4.0932 0.7202 4.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9852 -135.7857 -157.0391 -6.6683 23.3144 2.2364

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