GENERAL INFO

Title: 000208012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 S 1
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: -880.236136361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8869 -0.2058 -1.7962 2.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9132 -83.4001 -87.9388 -0.8213 -6.2091 1.8850

JOB |

Energies

Energy Value Units
SCF Done: -880.236098096 Eh
Zero-point correction 0.235231 Eh
Thermal correction to Energy 0.247872 Eh
Thermal correction to Enthalpy 0.248816 Eh
Thermal correction to Gibbs Free Energy 0.196171 Eh
Sum of electronic and zero-point Energies -880.000868 Eh
Sum of electronic and thermal Energies -879.988226 Eh
Sum of electronic and thermal Enthalpies -879.987282 Eh
Sum of electronic and thermal Free Energies -880.039927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6934 0.6239 1.7844 2.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7291 -85.5715 -83.9705 -2.3360 -6.3256 -2.4280

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