GENERAL INFO

Title: 000148947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79941
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: -1538.73786477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6717 -2.4966 7.9732 8.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2939 -151.3922 -159.8909 17.8279 -31.5285 2.9315

JOB |

Energies

Energy Value Units
SCF Done: -1538.73790765 Eh
Zero-point correction 0.340105 Eh
Thermal correction to Energy 0.364763 Eh
Thermal correction to Enthalpy 0.365707 Eh
Thermal correction to Gibbs Free Energy 0.282831 Eh
Sum of electronic and zero-point Energies -1538.397803 Eh
Sum of electronic and thermal Energies -1538.373145 Eh
Sum of electronic and thermal Enthalpies -1538.372201 Eh
Sum of electronic and thermal Free Energies -1538.455076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6028 -4.5554 6.5730 8.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7425 -146.1749 -157.5020 12.4077 -20.4304 0.7573

Report data Creative Commons License
This HTML file Creative Commons License