GENERAL INFO

Title: 000257591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O6S3
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: -2185.62637132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0342 -9.0606 -0.8370 9.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8981 -173.1983 -169.4160 12.9670 8.5377 -6.8038

JOB |

Energies

Energy Value Units
SCF Done: -2185.62636418 Eh
Zero-point correction 0.256035 Eh
Thermal correction to Energy 0.281033 Eh
Thermal correction to Enthalpy 0.281977 Eh
Thermal correction to Gibbs Free Energy 0.197520 Eh
Sum of electronic and zero-point Energies -2185.370329 Eh
Sum of electronic and thermal Energies -2185.345331 Eh
Sum of electronic and thermal Enthalpies -2185.344387 Eh
Sum of electronic and thermal Free Energies -2185.428844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5362 8.3145 -3.3713 9.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3199 -171.3253 -166.4813 -19.3351 -0.3000 -1.3423

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