GENERAL INFO

Title: 000063794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 4 O 1 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: -1425.69045785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4658 0.8207 0.4406 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8532 -154.9235 -148.8117 -7.8188 9.0432 7.8524

JOB |

Energies

Energy Value Units
SCF Done: -1425.69039050 Eh
Zero-point correction 0.332774 Eh
Thermal correction to Energy 0.355203 Eh
Thermal correction to Enthalpy 0.356148 Eh
Thermal correction to Gibbs Free Energy 0.278694 Eh
Sum of electronic and zero-point Energies -1425.357617 Eh
Sum of electronic and thermal Energies -1425.335187 Eh
Sum of electronic and thermal Enthalpies -1425.334243 Eh
Sum of electronic and thermal Free Energies -1425.411697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3803 -1.1685 -0.2888 3.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6960 -154.7828 -150.6971 4.0191 -8.2527 9.1893

Report data Creative Commons License
This HTML file Creative Commons License