GENERAL INFO

Title: 000117536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 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: -1570.79532636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0475 -5.0339 1.8408 13.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0439 -168.0431 -168.8293 20.5847 -12.6285 5.3075

JOB |

Energies

Energy Value Units
SCF Done: -1570.79528966 Eh
Zero-point correction 0.315518 Eh
Thermal correction to Energy 0.340252 Eh
Thermal correction to Enthalpy 0.341196 Eh
Thermal correction to Gibbs Free Energy 0.255997 Eh
Sum of electronic and zero-point Energies -1570.479772 Eh
Sum of electronic and thermal Energies -1570.455038 Eh
Sum of electronic and thermal Enthalpies -1570.454094 Eh
Sum of electronic and thermal Free Energies -1570.539293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2281 -4.9342 -0.0803 13.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0509 -172.3905 -164.3163 -27.8146 0.3285 -2.0446

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