GENERAL INFO

Title: 000283724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NS
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: -1032.46171878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6623 1.2382 -1.4149 3.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3869 -94.4287 -116.2133 6.4983 -5.7109 0.4943

JOB |

Energies

Energy Value Units
SCF Done: -1032.46172197 Eh
Zero-point correction 0.255702 Eh
Thermal correction to Energy 0.272169 Eh
Thermal correction to Enthalpy 0.273113 Eh
Thermal correction to Gibbs Free Energy 0.208973 Eh
Sum of electronic and zero-point Energies -1032.206020 Eh
Sum of electronic and thermal Energies -1032.189553 Eh
Sum of electronic and thermal Enthalpies -1032.188609 Eh
Sum of electronic and thermal Free Energies -1032.252749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5534 1.4823 1.3813 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4642 -92.9124 -115.9596 -7.2796 -5.2901 -0.5440

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