GENERAL INFO

Title: 000118902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 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: -1337.13322916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7987 -1.4725 -1.9529 6.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4413 -136.3520 -149.9942 -18.8314 -8.2746 1.3902

JOB |

Energies

Energy Value Units
SCF Done: -1337.13322868 Eh
Zero-point correction 0.319164 Eh
Thermal correction to Energy 0.339308 Eh
Thermal correction to Enthalpy 0.340252 Eh
Thermal correction to Gibbs Free Energy 0.269574 Eh
Sum of electronic and zero-point Energies -1336.814064 Eh
Sum of electronic and thermal Energies -1336.793921 Eh
Sum of electronic and thermal Enthalpies -1336.792976 Eh
Sum of electronic and thermal Free Energies -1336.863655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7705 -2.1760 1.2531 6.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7412 -137.8045 -149.6578 20.3766 -2.0459 3.6697

Report data Creative Commons License
This HTML file Creative Commons License