GENERAL INFO

Title: 000123859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1240.37790961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6782 -0.5555 0.1858 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9098 -115.4961 -120.2020 2.6023 8.3355 23.5363

JOB |

Energies

Energy Value Units
SCF Done: -1240.37795744 Eh
Zero-point correction 0.311357 Eh
Thermal correction to Energy 0.329096 Eh
Thermal correction to Enthalpy 0.330040 Eh
Thermal correction to Gibbs Free Energy 0.265890 Eh
Sum of electronic and zero-point Energies -1240.066600 Eh
Sum of electronic and thermal Energies -1240.048862 Eh
Sum of electronic and thermal Enthalpies -1240.047918 Eh
Sum of electronic and thermal Free Energies -1240.112067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2467 0.0750 0.2788 3.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1900 -92.0319 -141.7392 13.7640 0.2713 0.1283

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