GENERAL INFO

Title: 000241878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2OS4
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: -2583.96750016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2421 -1.8546 -2.5127 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8393 -176.0868 -168.5596 -3.0827 6.2906 -5.5379

JOB |

Energies

Energy Value Units
SCF Done: -2583.96751400 Eh
Zero-point correction 0.292655 Eh
Thermal correction to Energy 0.317465 Eh
Thermal correction to Enthalpy 0.318409 Eh
Thermal correction to Gibbs Free Energy 0.232844 Eh
Sum of electronic and zero-point Energies -2583.674859 Eh
Sum of electronic and thermal Energies -2583.650049 Eh
Sum of electronic and thermal Enthalpies -2583.649105 Eh
Sum of electronic and thermal Free Energies -2583.734670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4103 -0.0322 3.0512 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1567 -170.0466 -177.1057 6.9944 4.2587 2.9957

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