GENERAL INFO

Title: 000035539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1370.16623231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0998 2.1058 -0.1118 2.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5441 -143.9553 -151.3834 -2.8251 1.4148 0.1842

JOB |

Energies

Energy Value Units
SCF Done: -1370.16619810 Eh
Zero-point correction 0.301562 Eh
Thermal correction to Energy 0.321906 Eh
Thermal correction to Enthalpy 0.322850 Eh
Thermal correction to Gibbs Free Energy 0.248050 Eh
Sum of electronic and zero-point Energies -1369.864636 Eh
Sum of electronic and thermal Energies -1369.844293 Eh
Sum of electronic and thermal Enthalpies -1369.843348 Eh
Sum of electronic and thermal Free Energies -1369.918148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0446 2.1362 0.0380 2.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7982 -143.1663 -151.4347 3.5612 0.1617 -0.6090

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