GENERAL INFO

Title: 000217742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N2O4S2
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: -1974.19937507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 5.4406 0.0358 5.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2011 -172.8470 -176.2529 -0.2458 -14.4349 0.1516

JOB |

Energies

Energy Value Units
SCF Done: -1974.19937860 Eh
Zero-point correction 0.272938 Eh
Thermal correction to Energy 0.297387 Eh
Thermal correction to Enthalpy 0.298331 Eh
Thermal correction to Gibbs Free Energy 0.213051 Eh
Sum of electronic and zero-point Energies -1973.926441 Eh
Sum of electronic and thermal Energies -1973.901991 Eh
Sum of electronic and thermal Enthalpies -1973.901047 Eh
Sum of electronic and thermal Free Energies -1973.986328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -5.4408 -0.0038 5.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9848 -169.7788 -176.4679 0.0372 14.1483 0.0337

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