GENERAL INFO

Title: 000231022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4S
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: -1349.32655196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3523 -4.7227 2.1537 6.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7775 -147.7162 -138.0099 -15.8190 4.3398 5.8020

JOB |

Energies

Energy Value Units
SCF Done: -1349.32646222 Eh
Zero-point correction 0.307204 Eh
Thermal correction to Energy 0.326408 Eh
Thermal correction to Enthalpy 0.327352 Eh
Thermal correction to Gibbs Free Energy 0.255522 Eh
Sum of electronic and zero-point Energies -1349.019258 Eh
Sum of electronic and thermal Energies -1349.000054 Eh
Sum of electronic and thermal Enthalpies -1348.999110 Eh
Sum of electronic and thermal Free Energies -1349.070940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9569 5.1238 1.9959 6.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7820 -150.6997 -137.5997 -16.5195 -3.5234 -5.8153

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