GENERAL INFO

Title: 000089215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 6 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: -2113.41603231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3339 -2.3429 4.1485 5.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3620 -160.4524 -137.6462 11.3216 10.4141 0.8535

JOB |

Energies

Energy Value Units
SCF Done: -2113.41604135 Eh
Zero-point correction 0.305731 Eh
Thermal correction to Energy 0.331725 Eh
Thermal correction to Enthalpy 0.332669 Eh
Thermal correction to Gibbs Free Energy 0.241237 Eh
Sum of electronic and zero-point Energies -2113.110310 Eh
Sum of electronic and thermal Energies -2113.084317 Eh
Sum of electronic and thermal Enthalpies -2113.083372 Eh
Sum of electronic and thermal Free Energies -2113.174805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9007 2.7142 -4.1423 5.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6436 -165.3395 -138.8894 -12.0912 -11.3619 -0.5924

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