GENERAL INFO

Title: 000227331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10N2O4S2
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: -1972.88164122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8548 -1.1965 -0.8356 3.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4711 -138.5053 -173.4931 10.2092 2.2973 3.5149

JOB |

Energies

Energy Value Units
SCF Done: -1972.88166538 Eh
Zero-point correction 0.250611 Eh
Thermal correction to Energy 0.273513 Eh
Thermal correction to Enthalpy 0.274457 Eh
Thermal correction to Gibbs Free Energy 0.195169 Eh
Sum of electronic and zero-point Energies -1972.631055 Eh
Sum of electronic and thermal Energies -1972.608153 Eh
Sum of electronic and thermal Enthalpies -1972.607208 Eh
Sum of electronic and thermal Free Energies -1972.686496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 -3.0468 -0.9969 3.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4178 -174.5956 -173.7491 5.8395 4.1694 -0.9590

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