GENERAL INFO

Title: 000005110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 5 O 3 S 2
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: -2105.19477068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0848 2.0087 1.6404 3.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1747 -175.5441 -199.6164 -47.8279 0.4976 -14.7903

JOB |

Energies

Energy Value Units
SCF Done: -2105.19483539 Eh
Zero-point correction 0.370037 Eh
Thermal correction to Energy 0.397994 Eh
Thermal correction to Enthalpy 0.398938 Eh
Thermal correction to Gibbs Free Energy 0.307702 Eh
Sum of electronic and zero-point Energies -2104.824798 Eh
Sum of electronic and thermal Energies -2104.796841 Eh
Sum of electronic and thermal Enthalpies -2104.795897 Eh
Sum of electronic and thermal Free Energies -2104.887133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7219 2.6928 -0.9186 3.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9012 -199.1703 -191.6652 45.0029 16.7254 13.8994

Report data Creative Commons License
This HTML file Creative Commons License