GENERAL INFO

Title: 000262553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O2S
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: -1538.88182078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 -1.0655 0.6977 1.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3083 -155.3216 -161.1189 -16.7572 12.0645 4.9956

JOB |

Energies

Energy Value Units
SCF Done: -1538.88181058 Eh
Zero-point correction 0.343939 Eh
Thermal correction to Energy 0.368161 Eh
Thermal correction to Enthalpy 0.369105 Eh
Thermal correction to Gibbs Free Energy 0.284390 Eh
Sum of electronic and zero-point Energies -1538.537871 Eh
Sum of electronic and thermal Energies -1538.513649 Eh
Sum of electronic and thermal Enthalpies -1538.512705 Eh
Sum of electronic and thermal Free Energies -1538.597421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0702 -1.0925 -0.6265 1.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7672 -155.4478 -160.5676 17.7630 10.7733 -5.3488

Report data Creative Commons License
This HTML file Creative Commons License