GENERAL INFO

Title: 000148847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 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: -1538.74316949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4593 -5.0743 1.1973 9.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2213 -130.6748 -157.9587 -6.5613 -13.0476 4.5357

JOB |

Energies

Energy Value Units
SCF Done: -1538.74310951 Eh
Zero-point correction 0.339642 Eh
Thermal correction to Energy 0.364480 Eh
Thermal correction to Enthalpy 0.365424 Eh
Thermal correction to Gibbs Free Energy 0.282593 Eh
Sum of electronic and zero-point Energies -1538.403468 Eh
Sum of electronic and thermal Energies -1538.378629 Eh
Sum of electronic and thermal Enthalpies -1538.377685 Eh
Sum of electronic and thermal Free Energies -1538.460517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1166 -3.6759 -1.8529 9.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6933 -135.5391 -158.9763 23.9746 -12.0288 0.5587

Report data Creative Commons License
This HTML file Creative Commons License