GENERAL INFO

Title: 000220466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4S2
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: -1786.55170528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 3.2802 -0.0100 3.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2736 -179.0643 -155.0951 0.0507 15.9794 0.1241

JOB |

Energies

Energy Value Units
SCF Done: -1786.55165065 Eh
Zero-point correction 0.335398 Eh
Thermal correction to Energy 0.359440 Eh
Thermal correction to Enthalpy 0.360384 Eh
Thermal correction to Gibbs Free Energy 0.278180 Eh
Sum of electronic and zero-point Energies -1786.216253 Eh
Sum of electronic and thermal Energies -1786.192211 Eh
Sum of electronic and thermal Enthalpies -1786.191267 Eh
Sum of electronic and thermal Free Energies -1786.273471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2810 -0.0004 0.0009 3.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7592 -172.6522 -160.7244 0.0049 0.0102 18.8207

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