GENERAL INFO

Title: 000192469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3 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: -1255.96472252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2505 5.7389 1.9523 6.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9245 -141.1525 -124.5485 -3.6134 -3.5904 10.1009

JOB |

Energies

Energy Value Units
SCF Done: -1255.96471251 Eh
Zero-point correction 0.285425 Eh
Thermal correction to Energy 0.303708 Eh
Thermal correction to Enthalpy 0.304652 Eh
Thermal correction to Gibbs Free Energy 0.236175 Eh
Sum of electronic and zero-point Energies -1255.679287 Eh
Sum of electronic and thermal Energies -1255.661004 Eh
Sum of electronic and thermal Enthalpies -1255.660060 Eh
Sum of electronic and thermal Free Energies -1255.728537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1949 -5.4792 2.5973 6.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9708 -144.3634 -122.3342 -2.8244 3.4459 -7.9248

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