GENERAL INFO

Title: 000229419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NOS
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: -992.233133787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5308 -1.2946 2.5226 4.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8619 -97.5346 -94.9434 -0.5794 -4.6312 -0.6040

JOB |

Energies

Energy Value Units
SCF Done: -992.233210242 Eh
Zero-point correction 0.223191 Eh
Thermal correction to Energy 0.236022 Eh
Thermal correction to Enthalpy 0.236966 Eh
Thermal correction to Gibbs Free Energy 0.182052 Eh
Sum of electronic and zero-point Energies -992.010019 Eh
Sum of electronic and thermal Energies -991.997188 Eh
Sum of electronic and thermal Enthalpies -991.996244 Eh
Sum of electronic and thermal Free Energies -992.051158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5970 2.6896 -0.5828 4.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9980 -94.9549 -97.0545 -2.7078 2.9198 -1.6046

Report data Creative Commons License
This HTML file Creative Commons License