GENERAL INFO

Title: 000243385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N3O3S
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: -1520.50250938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5266 0.8889 -1.0631 2.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2327 -169.5591 -148.3825 -7.7162 11.7196 -15.5871

JOB |

Energies

Energy Value Units
SCF Done: -1520.50258468 Eh
Zero-point correction 0.321062 Eh
Thermal correction to Energy 0.345005 Eh
Thermal correction to Enthalpy 0.345950 Eh
Thermal correction to Gibbs Free Energy 0.262520 Eh
Sum of electronic and zero-point Energies -1520.181523 Eh
Sum of electronic and thermal Energies -1520.157579 Eh
Sum of electronic and thermal Enthalpies -1520.156635 Eh
Sum of electronic and thermal Free Energies -1520.240065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7966 0.1056 0.6865 2.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9579 -156.2518 -164.7336 -3.1330 15.9270 12.6442

Report data Creative Commons License
This HTML file Creative Commons License