GENERAL INFO

Title: 000270012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NS
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: -838.577589783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0469 2.0186 0.1010 4.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8674 -69.6282 -82.4404 -8.7042 -0.0179 -0.6000

JOB |

Energies

Energy Value Units
SCF Done: -838.577594330 Eh
Zero-point correction 0.159959 Eh
Thermal correction to Energy 0.170698 Eh
Thermal correction to Enthalpy 0.171643 Eh
Thermal correction to Gibbs Free Energy 0.121118 Eh
Sum of electronic and zero-point Energies -838.417635 Eh
Sum of electronic and thermal Energies -838.406896 Eh
Sum of electronic and thermal Enthalpies -838.405952 Eh
Sum of electronic and thermal Free Energies -838.456476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1331 1.8230 0.2366 4.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1546 -68.3017 -82.4961 -7.2699 -0.4335 -0.2924

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