GENERAL INFO

Title: 000055779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1321.99090802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3390 -1.3407 3.0304 3.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5211 -151.0516 -146.6507 3.2522 -3.1153 3.3599

JOB |

Energies

Energy Value Units
SCF Done: -1321.99099052 Eh
Zero-point correction 0.417783 Eh
Thermal correction to Energy 0.441492 Eh
Thermal correction to Enthalpy 0.442436 Eh
Thermal correction to Gibbs Free Energy 0.364745 Eh
Sum of electronic and zero-point Energies -1321.573207 Eh
Sum of electronic and thermal Energies -1321.549499 Eh
Sum of electronic and thermal Enthalpies -1321.548555 Eh
Sum of electronic and thermal Free Energies -1321.626245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5527 0.8038 3.1162 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4190 -149.5059 -146.7117 4.1274 3.9369 -3.3308

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