GENERAL INFO

Title: 000213545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2S
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: -1330.16539318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 -2.4052 -0.1662 2.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3817 -130.3797 -136.9767 -11.2397 -6.2420 0.9870

JOB |

Energies

Energy Value Units
SCF Done: -1330.16537596 Eh
Zero-point correction 0.279747 Eh
Thermal correction to Energy 0.299359 Eh
Thermal correction to Enthalpy 0.300303 Eh
Thermal correction to Gibbs Free Energy 0.229972 Eh
Sum of electronic and zero-point Energies -1329.885629 Eh
Sum of electronic and thermal Energies -1329.866017 Eh
Sum of electronic and thermal Enthalpies -1329.865073 Eh
Sum of electronic and thermal Free Energies -1329.935404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0821 2.2336 0.9045 2.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7855 -130.9902 -136.7276 -13.2164 0.4507 1.7662

Report data Creative Commons License
This HTML file Creative Commons License