GENERAL INFO

Title: 000128635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 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: -1312.43588787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9354 -0.6936 -0.6598 7.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2846 -132.6409 -146.2254 5.1583 -0.9459 3.4304

JOB |

Energies

Energy Value Units
SCF Done: -1312.43582575 Eh
Zero-point correction 0.324303 Eh
Thermal correction to Energy 0.343807 Eh
Thermal correction to Enthalpy 0.344751 Eh
Thermal correction to Gibbs Free Energy 0.271569 Eh
Sum of electronic and zero-point Energies -1312.111523 Eh
Sum of electronic and thermal Energies -1312.092019 Eh
Sum of electronic and thermal Enthalpies -1312.091075 Eh
Sum of electronic and thermal Free Energies -1312.164257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9348 -0.8516 -0.4518 7.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5595 -132.0596 -147.1055 5.5617 -1.4941 0.1749

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