GENERAL INFO

Title: 000147864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 6 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: -2017.18303679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9714 -0.1756 3.3668 7.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6441 -173.9070 -189.4028 7.4122 -17.5811 -6.5076

JOB |

Energies

Energy Value Units
SCF Done: -2017.18300971 Eh
Zero-point correction 0.311356 Eh
Thermal correction to Energy 0.337933 Eh
Thermal correction to Enthalpy 0.338878 Eh
Thermal correction to Gibbs Free Energy 0.255110 Eh
Sum of electronic and zero-point Energies -2016.871654 Eh
Sum of electronic and thermal Energies -2016.845076 Eh
Sum of electronic and thermal Enthalpies -2016.844132 Eh
Sum of electronic and thermal Free Energies -2016.927899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9433 -0.1935 3.4231 7.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2988 -174.3109 -188.5237 6.6173 15.8665 7.7837

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