GENERAL INFO

Title: 000185004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 2 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: -1715.72755583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2837 0.1566 6.6257 6.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7334 -144.8074 -156.9604 3.7143 4.7907 8.5228

JOB |

Energies

Energy Value Units
SCF Done: -1715.72753879 Eh
Zero-point correction 0.273419 Eh
Thermal correction to Energy 0.294400 Eh
Thermal correction to Enthalpy 0.295344 Eh
Thermal correction to Gibbs Free Energy 0.221815 Eh
Sum of electronic and zero-point Energies -1715.454120 Eh
Sum of electronic and thermal Energies -1715.433139 Eh
Sum of electronic and thermal Enthalpies -1715.432195 Eh
Sum of electronic and thermal Free Energies -1715.505724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5034 -0.1981 -6.6117 6.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4330 -145.8676 -156.8432 -3.9043 4.7049 -11.0891

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