GENERAL INFO

Title: 000085388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 9 N 3 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: -1365.65051717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6649 -1.4545 -0.0352 8.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6656 -134.6564 -148.5748 5.7756 -0.1265 0.0491

JOB |

Energies

Energy Value Units
SCF Done: -1365.65051846 Eh
Zero-point correction 0.231323 Eh
Thermal correction to Energy 0.247762 Eh
Thermal correction to Enthalpy 0.248706 Eh
Thermal correction to Gibbs Free Energy 0.186269 Eh
Sum of electronic and zero-point Energies -1365.419195 Eh
Sum of electronic and thermal Energies -1365.402756 Eh
Sum of electronic and thermal Enthalpies -1365.401812 Eh
Sum of electronic and thermal Free Energies -1365.464249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6168 -1.7167 -0.0024 8.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6260 -134.6302 -148.5756 -5.3883 -0.0854 -0.0449

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