GENERAL INFO

Title: 000253346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4S4
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: -2583.71767524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2723 -194.4711 -191.7598 0.0279 11.2787 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -2583.71770481 Eh
Zero-point correction 0.363171 Eh
Thermal correction to Energy 0.388471 Eh
Thermal correction to Enthalpy 0.389415 Eh
Thermal correction to Gibbs Free Energy 0.303433 Eh
Sum of electronic and zero-point Energies -2583.354534 Eh
Sum of electronic and thermal Energies -2583.329234 Eh
Sum of electronic and thermal Enthalpies -2583.328290 Eh
Sum of electronic and thermal Free Energies -2583.414271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4749 -190.5552 -194.4709 11.6628 -0.0345 0.0078

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