GENERAL INFO

Title: 000284157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NOS
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: -956.539017799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2927 -3.0022 1.6162 3.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9602 -95.4144 -96.3142 5.9277 -6.2808 2.2302

JOB |

Energies

Energy Value Units
SCF Done: -956.538989896 Eh
Zero-point correction 0.257088 Eh
Thermal correction to Energy 0.273084 Eh
Thermal correction to Enthalpy 0.274028 Eh
Thermal correction to Gibbs Free Energy 0.210581 Eh
Sum of electronic and zero-point Energies -956.281902 Eh
Sum of electronic and thermal Energies -956.265906 Eh
Sum of electronic and thermal Enthalpies -956.264962 Eh
Sum of electronic and thermal Free Energies -956.328409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1349 3.1963 1.2143 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6804 -94.9207 -95.4566 7.3430 5.4559 -1.5607

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