GENERAL INFO

Title: 000186952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1371.61021435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3198 0.4541 0.8360 4.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0061 -158.2919 -143.9235 4.3410 -3.7761 -6.0540

JOB |

Energies

Energy Value Units
SCF Done: -1371.61017045 Eh
Zero-point correction 0.342773 Eh
Thermal correction to Energy 0.363333 Eh
Thermal correction to Enthalpy 0.364277 Eh
Thermal correction to Gibbs Free Energy 0.290465 Eh
Sum of electronic and zero-point Energies -1371.267397 Eh
Sum of electronic and thermal Energies -1371.246837 Eh
Sum of electronic and thermal Enthalpies -1371.245893 Eh
Sum of electronic and thermal Free Energies -1371.319706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2679 -0.9828 -0.6159 4.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1689 -160.2955 -141.7106 1.3069 5.1427 1.2559

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