GENERAL INFO

Title: 000210833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NS
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: -1304.79922983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8770 -0.5500 -1.3408 2.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4690 -143.3101 -150.9174 1.5732 3.9192 0.2918

JOB |

Energies

Energy Value Units
SCF Done: -1304.79932923 Eh
Zero-point correction 0.411666 Eh
Thermal correction to Energy 0.432893 Eh
Thermal correction to Enthalpy 0.433837 Eh
Thermal correction to Gibbs Free Energy 0.360904 Eh
Sum of electronic and zero-point Energies -1304.387663 Eh
Sum of electronic and thermal Energies -1304.366437 Eh
Sum of electronic and thermal Enthalpies -1304.365493 Eh
Sum of electronic and thermal Free Energies -1304.438425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8871 0.8789 1.1341 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8702 -143.4361 -150.1293 -1.5117 -4.2967 -0.5722

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