GENERAL INFO

Title: 000170729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 2 O 1 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: -1316.70896661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -4.5450 0.6436 4.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3116 -121.1362 -135.1362 -5.9119 -0.5443 -1.2753

JOB |

Energies

Energy Value Units
SCF Done: -1316.70894554 Eh
Zero-point correction 0.333900 Eh
Thermal correction to Energy 0.355490 Eh
Thermal correction to Enthalpy 0.356435 Eh
Thermal correction to Gibbs Free Energy 0.280574 Eh
Sum of electronic and zero-point Energies -1316.375046 Eh
Sum of electronic and thermal Energies -1316.353455 Eh
Sum of electronic and thermal Enthalpies -1316.352511 Eh
Sum of electronic and thermal Free Energies -1316.428371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6512 4.8860 0.3111 5.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3311 -120.6674 -135.2158 -4.9856 -0.2822 0.9388

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