GENERAL INFO

Title: 000271061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N6O3S2
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: -2081.87093523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4649 2.7006 -5.2458 5.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8132 -188.6657 -190.9517 20.9250 -10.7058 2.2521

JOB |

Energies

Energy Value Units
SCF Done: -2081.87095684 Eh
Zero-point correction 0.322666 Eh
Thermal correction to Energy 0.349943 Eh
Thermal correction to Enthalpy 0.350888 Eh
Thermal correction to Gibbs Free Energy 0.261022 Eh
Sum of electronic and zero-point Energies -2081.548291 Eh
Sum of electronic and thermal Energies -2081.521013 Eh
Sum of electronic and thermal Enthalpies -2081.520069 Eh
Sum of electronic and thermal Free Energies -2081.609935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 5.6914 -1.5609 5.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6981 -189.6715 -187.2031 19.1387 10.2935 2.4808

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