GENERAL INFO

Title: 000281392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N6O4S2
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: -2197.46956628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0858 -2.5528 2.2518 8.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.3963 -178.3635 -201.9220 2.1935 -9.5176 6.9068

JOB |

Energies

Energy Value Units
SCF Done: -2197.46950707 Eh
Zero-point correction 0.373747 Eh
Thermal correction to Energy 0.407121 Eh
Thermal correction to Enthalpy 0.408066 Eh
Thermal correction to Gibbs Free Energy 0.299752 Eh
Sum of electronic and zero-point Energies -2197.095760 Eh
Sum of electronic and thermal Energies -2197.062386 Eh
Sum of electronic and thermal Enthalpies -2197.061441 Eh
Sum of electronic and thermal Free Energies -2197.169755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0611 3.6445 -3.7193 8.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2841 -180.6927 -208.7416 -16.0376 18.9541 8.7953

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