GENERAL INFO

Title: 000105279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 5 O 2 S 1
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: -1556.06688383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2345 -2.1668 1.3421 3.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2644 -161.2543 -166.4289 -21.2726 10.1275 -3.7039

JOB |

Energies

Energy Value Units
SCF Done: -1556.06684808 Eh
Zero-point correction 0.353187 Eh
Thermal correction to Energy 0.377583 Eh
Thermal correction to Enthalpy 0.378527 Eh
Thermal correction to Gibbs Free Energy 0.294373 Eh
Sum of electronic and zero-point Energies -1555.713661 Eh
Sum of electronic and thermal Energies -1555.689265 Eh
Sum of electronic and thermal Enthalpies -1555.688321 Eh
Sum of electronic and thermal Free Energies -1555.772475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2657 2.5144 0.1960 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6575 -158.1823 -168.3627 -23.9701 -0.0974 0.3402

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