GENERAL INFO

Title: 000222756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3S
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: -1178.68395629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0851 0.6596 -0.8787 3.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1359 -123.0339 -114.2183 15.3947 -1.5242 5.3878

JOB |

Energies

Energy Value Units
SCF Done: -1178.68393198 Eh
Zero-point correction 0.253152 Eh
Thermal correction to Energy 0.268939 Eh
Thermal correction to Enthalpy 0.269883 Eh
Thermal correction to Gibbs Free Energy 0.208897 Eh
Sum of electronic and zero-point Energies -1178.430780 Eh
Sum of electronic and thermal Energies -1178.414993 Eh
Sum of electronic and thermal Enthalpies -1178.414049 Eh
Sum of electronic and thermal Free Energies -1178.475035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1410 0.1128 -0.9203 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0676 -117.4861 -115.9225 13.0045 -4.2040 5.7657

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