GENERAL INFO

Title: 000067565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -1262.11458564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3344 -0.1376 -2.8100 5.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2174 -119.5103 -140.4015 -0.7665 -12.2694 -0.5396

JOB |

Energies

Energy Value Units
SCF Done: -1262.11458859 Eh
Zero-point correction 0.329193 Eh
Thermal correction to Energy 0.348247 Eh
Thermal correction to Enthalpy 0.349192 Eh
Thermal correction to Gibbs Free Energy 0.282600 Eh
Sum of electronic and zero-point Energies -1261.785396 Eh
Sum of electronic and thermal Energies -1261.766341 Eh
Sum of electronic and thermal Enthalpies -1261.765397 Eh
Sum of electronic and thermal Free Energies -1261.831989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3077 0.0038 -2.8537 5.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3657 -119.4849 -139.7739 -0.0205 11.7767 0.0090

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