GENERAL INFO

Title: 000208152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1299.29267844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2667 0.5130 -0.6936 0.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1653 -132.1368 -142.3408 -5.4659 -6.0467 -0.9280

JOB |

Energies

Energy Value Units
SCF Done: -1299.29267635 Eh
Zero-point correction 0.326639 Eh
Thermal correction to Energy 0.347408 Eh
Thermal correction to Enthalpy 0.348352 Eh
Thermal correction to Gibbs Free Energy 0.274953 Eh
Sum of electronic and zero-point Energies -1298.966037 Eh
Sum of electronic and thermal Energies -1298.945268 Eh
Sum of electronic and thermal Enthalpies -1298.944324 Eh
Sum of electronic and thermal Free Energies -1299.017724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 0.5296 0.6818 0.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3597 -132.5353 -142.8367 4.1424 -4.9155 0.8331

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