GENERAL INFO

Title: 000104154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 10 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: -2316.53660624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5507 -8.3838 -4.0146 9.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5505 -224.4672 -207.0963 -3.4574 -18.7285 24.0599

JOB |

Energies

Energy Value Units
SCF Done: -2316.53661291 Eh
Zero-point correction 0.300812 Eh
Thermal correction to Energy 0.332298 Eh
Thermal correction to Enthalpy 0.333242 Eh
Thermal correction to Gibbs Free Energy 0.230700 Eh
Sum of electronic and zero-point Energies -2316.235801 Eh
Sum of electronic and thermal Energies -2316.204315 Eh
Sum of electronic and thermal Enthalpies -2316.203371 Eh
Sum of electronic and thermal Free Energies -2316.305913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 8.3007 4.1336 9.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9706 -219.3012 -203.8928 1.0210 16.8726 25.2273

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