GENERAL INFO

Title: 000275271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N3S2
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: -1728.87609034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1208 2.4857 0.6983 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8648 -135.1871 -164.2768 0.3241 -1.0469 -1.8958

JOB |

Energies

Energy Value Units
SCF Done: -1728.87609298 Eh
Zero-point correction 0.276234 Eh
Thermal correction to Energy 0.296008 Eh
Thermal correction to Enthalpy 0.296952 Eh
Thermal correction to Gibbs Free Energy 0.226268 Eh
Sum of electronic and zero-point Energies -1728.599859 Eh
Sum of electronic and thermal Energies -1728.580085 Eh
Sum of electronic and thermal Enthalpies -1728.579141 Eh
Sum of electronic and thermal Free Energies -1728.649825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 -2.3540 0.8033 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7679 -135.7082 -164.3021 0.4500 0.9445 0.5700

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