GENERAL INFO

Title: 000297885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NS
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: -918.250123648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0448 0.7367 0.7279 3.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7260 -82.6819 -96.6870 1.2329 -0.7434 -1.8402

JOB |

Energies

Energy Value Units
SCF Done: -918.250146350 Eh
Zero-point correction 0.237934 Eh
Thermal correction to Energy 0.252041 Eh
Thermal correction to Enthalpy 0.252985 Eh
Thermal correction to Gibbs Free Energy 0.196235 Eh
Sum of electronic and zero-point Energies -918.012213 Eh
Sum of electronic and thermal Energies -917.998105 Eh
Sum of electronic and thermal Enthalpies -917.997161 Eh
Sum of electronic and thermal Free Energies -918.053912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0331 0.8159 -0.6896 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8487 -82.8746 -96.2392 -0.9061 -0.9474 2.8224

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