GENERAL INFO

Title: 000054674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 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: -1447.78564728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5470 2.6382 -4.1167 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7378 -148.9164 -152.4223 1.2441 15.1134 -12.3487

JOB |

Energies

Energy Value Units
SCF Done: -1447.78563110 Eh
Zero-point correction 0.360459 Eh
Thermal correction to Energy 0.385553 Eh
Thermal correction to Enthalpy 0.386498 Eh
Thermal correction to Gibbs Free Energy 0.304232 Eh
Sum of electronic and zero-point Energies -1447.425172 Eh
Sum of electronic and thermal Energies -1447.400078 Eh
Sum of electronic and thermal Enthalpies -1447.399134 Eh
Sum of electronic and thermal Free Energies -1447.481399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 3.5850 3.5992 5.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2502 -145.6834 -160.5613 3.3214 12.8466 8.7849

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