GENERAL INFO

Title: 000285403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4OS
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: -1463.72230692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1512 4.2139 0.9181 4.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6408 -149.9918 -155.6020 16.5337 -6.9001 14.4378

JOB |

Energies

Energy Value Units
SCF Done: -1463.72236309 Eh
Zero-point correction 0.337083 Eh
Thermal correction to Energy 0.361012 Eh
Thermal correction to Enthalpy 0.361956 Eh
Thermal correction to Gibbs Free Energy 0.277688 Eh
Sum of electronic and zero-point Energies -1463.385280 Eh
Sum of electronic and thermal Energies -1463.361351 Eh
Sum of electronic and thermal Enthalpies -1463.360407 Eh
Sum of electronic and thermal Free Energies -1463.444675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 3.8851 1.8781 4.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3247 -136.7332 -167.0907 -6.2294 -14.6906 0.3166

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