GENERAL INFO

Title: 000281369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N6O4S2
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: -2158.21281138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1783 -5.1520 -0.3969 6.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7737 -200.8766 -193.2401 45.1067 -0.3245 12.0277

JOB |

Energies

Energy Value Units
SCF Done: -2158.21282550 Eh
Zero-point correction 0.347088 Eh
Thermal correction to Energy 0.377394 Eh
Thermal correction to Enthalpy 0.378338 Eh
Thermal correction to Gibbs Free Energy 0.279629 Eh
Sum of electronic and zero-point Energies -2157.865738 Eh
Sum of electronic and thermal Energies -2157.835431 Eh
Sum of electronic and thermal Enthalpies -2157.834487 Eh
Sum of electronic and thermal Free Energies -2157.933197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1189 5.0593 -1.2664 6.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4700 -193.6836 -200.6194 -40.9883 12.9187 10.7682

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