GENERAL INFO

Title: 000281372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5O4S2
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: -2142.20664676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5841 0.9953 1.7545 5.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9406 -190.7848 -197.0215 -29.9901 -4.3629 -4.9303

JOB |

Energies

Energy Value Units
SCF Done: -2142.20661080 Eh
Zero-point correction 0.359742 Eh
Thermal correction to Energy 0.390147 Eh
Thermal correction to Enthalpy 0.391091 Eh
Thermal correction to Gibbs Free Energy 0.291313 Eh
Sum of electronic and zero-point Energies -2141.846869 Eh
Sum of electronic and thermal Energies -2141.816463 Eh
Sum of electronic and thermal Enthalpies -2141.815519 Eh
Sum of electronic and thermal Free Energies -2141.915298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7469 0.7093 1.3136 5.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9461 -188.7292 -197.1828 -29.1430 -5.9480 -1.6753

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