GENERAL INFO

Title: 000127136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1320.05359732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0543 -2.3561 -0.2257 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
55.8326 -114.9460 -156.4266 3.3694 2.4809 1.5028

JOB |

Energies

Energy Value Units
SCF Done: -1320.05362436 Eh
Zero-point correction 0.386220 Eh
Thermal correction to Energy 0.409656 Eh
Thermal correction to Enthalpy 0.410600 Eh
Thermal correction to Gibbs Free Energy 0.331106 Eh
Sum of electronic and zero-point Energies -1319.667405 Eh
Sum of electronic and thermal Energies -1319.643968 Eh
Sum of electronic and thermal Enthalpies -1319.643024 Eh
Sum of electronic and thermal Free Energies -1319.722518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1730 2.3330 -0.1740 3.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
55.9786 -115.1447 -156.2459 3.8926 -1.0166 -3.3166

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