GENERAL INFO

Title: 000064966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1365.66359125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0847 -1.4009 -0.7075 4.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0767 -93.8572 -141.9800 -5.6240 0.6222 -0.9803

JOB |

Energies

Energy Value Units
SCF Done: -1365.66356725 Eh
Zero-point correction 0.303430 Eh
Thermal correction to Energy 0.324907 Eh
Thermal correction to Enthalpy 0.325851 Eh
Thermal correction to Gibbs Free Energy 0.249334 Eh
Sum of electronic and zero-point Energies -1365.360137 Eh
Sum of electronic and thermal Energies -1365.338660 Eh
Sum of electronic and thermal Enthalpies -1365.337716 Eh
Sum of electronic and thermal Free Energies -1365.414233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3575 -0.3819 0.5327 3.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9330 -94.6724 -141.8574 3.1402 2.8098 2.0517

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