GENERAL INFO

Title: 000293867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NS
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: -1034.86154893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6491 0.5725 -0.4507 0.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7748 -107.3117 -111.3909 0.4333 0.1005 -1.2033

JOB |

Energies

Energy Value Units
SCF Done: -1034.86137430 Eh
Zero-point correction 0.306540 Eh
Thermal correction to Energy 0.320335 Eh
Thermal correction to Enthalpy 0.321279 Eh
Thermal correction to Gibbs Free Energy 0.265774 Eh
Sum of electronic and zero-point Energies -1034.554834 Eh
Sum of electronic and thermal Energies -1034.541040 Eh
Sum of electronic and thermal Enthalpies -1034.540095 Eh
Sum of electronic and thermal Free Energies -1034.595600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5791 0.7480 0.2398 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9202 -106.7808 -111.5750 -1.6967 -0.8200 -0.3146

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