GENERAL INFO

Title: 000189416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1185.89039919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7391 -0.8286 0.2803 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3746 -114.4290 -137.5532 8.8967 -3.6835 -2.8998

JOB |

Energies

Energy Value Units
SCF Done: -1185.89036428 Eh
Zero-point correction 0.300619 Eh
Thermal correction to Energy 0.318996 Eh
Thermal correction to Enthalpy 0.319940 Eh
Thermal correction to Gibbs Free Energy 0.251832 Eh
Sum of electronic and zero-point Energies -1185.589745 Eh
Sum of electronic and thermal Energies -1185.571368 Eh
Sum of electronic and thermal Enthalpies -1185.570424 Eh
Sum of electronic and thermal Free Energies -1185.638533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8809 0.4663 0.1834 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0327 -117.8863 -137.9359 6.4484 2.4986 -0.3908

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