GENERAL INFO

Title: 000250072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N4O2S2
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: -1933.22573805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 0.0014 1.2268 1.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6710 -176.6170 -176.2607 -8.6008 -0.0354 -0.0849

JOB |

Energies

Energy Value Units
SCF Done: -1933.22573535 Eh
Zero-point correction 0.276991 Eh
Thermal correction to Energy 0.299543 Eh
Thermal correction to Enthalpy 0.300487 Eh
Thermal correction to Gibbs Free Energy 0.221629 Eh
Sum of electronic and zero-point Energies -1932.948745 Eh
Sum of electronic and thermal Energies -1932.926192 Eh
Sum of electronic and thermal Enthalpies -1932.925248 Eh
Sum of electronic and thermal Free Energies -1933.004106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -0.0005 1.2268 1.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1063 -176.1813 -174.9001 -9.4106 -0.0502 -0.0830

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