GENERAL INFO

Title: 000223605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2S
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: -1335.99101616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8633 -2.9887 -3.6549 5.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9410 -139.2034 -142.7243 0.7991 -7.3312 -2.8895

JOB |

Energies

Energy Value Units
SCF Done: -1335.99099107 Eh
Zero-point correction 0.307669 Eh
Thermal correction to Energy 0.328411 Eh
Thermal correction to Enthalpy 0.329356 Eh
Thermal correction to Gibbs Free Energy 0.255020 Eh
Sum of electronic and zero-point Energies -1335.683322 Eh
Sum of electronic and thermal Energies -1335.662580 Eh
Sum of electronic and thermal Enthalpies -1335.661635 Eh
Sum of electronic and thermal Free Energies -1335.735971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2373 4.1599 -1.8560 5.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6137 -141.5341 -140.1299 -0.4856 6.2224 3.9911

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