GENERAL INFO

Title: 000063862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 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: -1499.67188817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 1.5916 -0.4666 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1660 -159.7047 -153.4689 -14.8174 6.1340 -3.5020

JOB |

Energies

Energy Value Units
SCF Done: -1499.67183342 Eh
Zero-point correction 0.315241 Eh
Thermal correction to Energy 0.337521 Eh
Thermal correction to Enthalpy 0.338465 Eh
Thermal correction to Gibbs Free Energy 0.261529 Eh
Sum of electronic and zero-point Energies -1499.356592 Eh
Sum of electronic and thermal Energies -1499.334312 Eh
Sum of electronic and thermal Enthalpies -1499.333368 Eh
Sum of electronic and thermal Free Energies -1499.410305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6301 -1.6896 -0.4191 1.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2907 -162.4361 -153.4115 -12.9258 -6.6289 3.0856

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