GENERAL INFO

Title: 000059778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 5 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: -1551.45171400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1253 0.0047 1.5542 10.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7762 -154.8263 -154.1856 23.3815 -4.5033 -8.9482

JOB |

Energies

Energy Value Units
SCF Done: -1551.45170974 Eh
Zero-point correction 0.277966 Eh
Thermal correction to Energy 0.299385 Eh
Thermal correction to Enthalpy 0.300329 Eh
Thermal correction to Gibbs Free Energy 0.225051 Eh
Sum of electronic and zero-point Energies -1551.173744 Eh
Sum of electronic and thermal Energies -1551.152325 Eh
Sum of electronic and thermal Enthalpies -1551.151380 Eh
Sum of electronic and thermal Free Energies -1551.226658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0734 -0.4659 -1.8019 10.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5907 -151.5611 -155.2142 -24.0074 3.8888 -8.3675

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