GENERAL INFO

Title: 000013977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1373.06064728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6309 3.3556 -1.5959 5.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6804 -137.6369 -146.1423 1.2617 0.9738 -2.3068

JOB |

Energies

Energy Value Units
SCF Done: -1373.06063666 Eh
Zero-point correction 0.294326 Eh
Thermal correction to Energy 0.314972 Eh
Thermal correction to Enthalpy 0.315917 Eh
Thermal correction to Gibbs Free Energy 0.240239 Eh
Sum of electronic and zero-point Energies -1372.766310 Eh
Sum of electronic and thermal Energies -1372.745664 Eh
Sum of electronic and thermal Enthalpies -1372.744720 Eh
Sum of electronic and thermal Free Energies -1372.820398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5497 -3.4066 -1.7172 5.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3393 -123.4117 -145.9152 3.7172 2.6446 -0.9925

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