GENERAL INFO

Title: 000005276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 3 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: -1466.58726829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4499 0.0022 1.0495 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7489 -162.0019 -145.9211 1.0842 1.8131 5.5735

JOB |

Energies

Energy Value Units
SCF Done: -1466.58723359 Eh
Zero-point correction 0.328123 Eh
Thermal correction to Energy 0.352575 Eh
Thermal correction to Enthalpy 0.353519 Eh
Thermal correction to Gibbs Free Energy 0.270795 Eh
Sum of electronic and zero-point Energies -1466.259110 Eh
Sum of electronic and thermal Energies -1466.234659 Eh
Sum of electronic and thermal Enthalpies -1466.233715 Eh
Sum of electronic and thermal Free Energies -1466.316438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0821 -0.7959 1.1828 1.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6945 -155.5464 -145.0294 -9.8609 -3.7494 -2.3066

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