GENERAL INFO

Title: 000270687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O2S
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: -1523.83943433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4070 4.5799 5.5289 8.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4161 -159.1223 -164.8634 12.7971 28.4030 -4.5063

JOB |

Energies

Energy Value Units
SCF Done: -1523.83938361 Eh
Zero-point correction 0.370320 Eh
Thermal correction to Energy 0.396886 Eh
Thermal correction to Enthalpy 0.397830 Eh
Thermal correction to Gibbs Free Energy 0.307590 Eh
Sum of electronic and zero-point Energies -1523.469064 Eh
Sum of electronic and thermal Energies -1523.442498 Eh
Sum of electronic and thermal Enthalpies -1523.441554 Eh
Sum of electronic and thermal Free Energies -1523.531794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3253 6.6188 2.9067 8.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2642 -163.4872 -157.3773 22.0045 18.7764 -3.0704

Report data Creative Commons License
This HTML file Creative Commons License