GENERAL INFO

Title: 000209180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1129.77821626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9697 -2.7056 0.1661 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4196 -98.0451 -117.9954 8.1831 1.0634 -7.7907

JOB |

Energies

Energy Value Units
SCF Done: -1129.77820474 Eh
Zero-point correction 0.356395 Eh
Thermal correction to Energy 0.376594 Eh
Thermal correction to Enthalpy 0.377539 Eh
Thermal correction to Gibbs Free Energy 0.308238 Eh
Sum of electronic and zero-point Energies -1129.421809 Eh
Sum of electronic and thermal Energies -1129.401610 Eh
Sum of electronic and thermal Enthalpies -1129.400666 Eh
Sum of electronic and thermal Free Energies -1129.469967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5716 2.9206 -0.5313 3.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2000 -95.0868 -120.5524 7.9092 -1.6902 2.2034

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