GENERAL INFO

Title: 000054997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1333.58551195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9567 1.9920 -0.0631 6.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7041 -141.8067 -140.2801 12.9555 -10.4868 2.0174

JOB |

Energies

Energy Value Units
SCF Done: -1333.58555153 Eh
Zero-point correction 0.332327 Eh
Thermal correction to Energy 0.354294 Eh
Thermal correction to Enthalpy 0.355238 Eh
Thermal correction to Gibbs Free Energy 0.278410 Eh
Sum of electronic and zero-point Energies -1333.253225 Eh
Sum of electronic and thermal Energies -1333.231258 Eh
Sum of electronic and thermal Enthalpies -1333.230314 Eh
Sum of electronic and thermal Free Energies -1333.307142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8685 -2.2401 -0.0303 6.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9757 -142.3425 -140.0992 -11.5363 9.6058 2.2978

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