GENERAL INFO

Title: 000063637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3 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: -1519.47324421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0219 -1.5917 0.7003 4.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5972 -146.0646 -152.9429 -20.5614 -13.4138 -0.7476

JOB |

Energies

Energy Value Units
SCF Done: -1519.47323221 Eh
Zero-point correction 0.301557 Eh
Thermal correction to Energy 0.323969 Eh
Thermal correction to Enthalpy 0.324913 Eh
Thermal correction to Gibbs Free Energy 0.245422 Eh
Sum of electronic and zero-point Energies -1519.171675 Eh
Sum of electronic and thermal Energies -1519.149263 Eh
Sum of electronic and thermal Enthalpies -1519.148319 Eh
Sum of electronic and thermal Free Energies -1519.227810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9732 -1.7851 -0.4743 4.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6163 -147.2277 -153.9682 18.9636 -13.7694 1.8973

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