GENERAL INFO

Title: 000269362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N6O2S2
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: -2042.63556958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -0.3051 0.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2099 -183.6205 -191.8532 9.6386 -0.0032 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -2042.63555941 Eh
Zero-point correction 0.288178 Eh
Thermal correction to Energy 0.312404 Eh
Thermal correction to Enthalpy 0.313348 Eh
Thermal correction to Gibbs Free Energy 0.229611 Eh
Sum of electronic and zero-point Energies -2042.347381 Eh
Sum of electronic and thermal Energies -2042.323155 Eh
Sum of electronic and thermal Enthalpies -2042.322211 Eh
Sum of electronic and thermal Free Energies -2042.405948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.3052 0.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2063 -182.6276 -191.8677 -9.5034 0.0014 0.0002

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