GENERAL INFO

Title: 000193668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 7 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: -2091.13509504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 4.6187 0.0049 4.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4677 -189.4912 -185.4649 0.0188 -21.5893 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -2091.13510429 Eh
Zero-point correction 0.293106 Eh
Thermal correction to Energy 0.319921 Eh
Thermal correction to Enthalpy 0.320866 Eh
Thermal correction to Gibbs Free Energy 0.232816 Eh
Sum of electronic and zero-point Energies -2090.841998 Eh
Sum of electronic and thermal Energies -2090.815183 Eh
Sum of electronic and thermal Enthalpies -2090.814239 Eh
Sum of electronic and thermal Free Energies -2090.902288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 4.6187 0.0003 4.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0482 -188.3821 -184.8839 0.0039 -20.9251 0.0009

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