GENERAL INFO

Title: 000232598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2OS
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: -1009.45514961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5691 -0.8545 0.1267 3.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9047 -90.1012 -91.0340 0.7549 1.0694 0.7020

JOB |

Energies

Energy Value Units
SCF Done: -1009.45512241 Eh
Zero-point correction 0.232340 Eh
Thermal correction to Energy 0.246979 Eh
Thermal correction to Enthalpy 0.247923 Eh
Thermal correction to Gibbs Free Energy 0.188856 Eh
Sum of electronic and zero-point Energies -1009.222783 Eh
Sum of electronic and thermal Energies -1009.208144 Eh
Sum of electronic and thermal Enthalpies -1009.207199 Eh
Sum of electronic and thermal Free Energies -1009.266266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4852 -0.9924 0.5929 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4241 -89.4644 -91.4188 0.3124 0.4605 -0.1230

Report data Creative Commons License
This HTML file Creative Commons License