GENERAL INFO

Title: 000227816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NOS
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: -994.647587496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7490 2.7573 -2.3618 3.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6332 -101.1081 -92.1961 0.0144 -1.3797 -1.6725

JOB |

Energies

Energy Value Units
SCF Done: -994.647449878 Eh
Zero-point correction 0.267635 Eh
Thermal correction to Energy 0.281585 Eh
Thermal correction to Enthalpy 0.282529 Eh
Thermal correction to Gibbs Free Energy 0.226833 Eh
Sum of electronic and zero-point Energies -994.379815 Eh
Sum of electronic and thermal Energies -994.365865 Eh
Sum of electronic and thermal Enthalpies -994.364921 Eh
Sum of electronic and thermal Free Energies -994.420617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4042 3.6028 0.7759 3.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5173 -94.1926 -99.1896 0.3867 -1.6213 -3.4977

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