GENERAL INFO

Title: 000090366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 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: -1645.92593742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7967 4.7374 1.3817 10.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5873 -175.9087 -171.1731 -13.5478 -12.1746 -0.8900

JOB |

Energies

Energy Value Units
SCF Done: -1645.92592858 Eh
Zero-point correction 0.319736 Eh
Thermal correction to Energy 0.345664 Eh
Thermal correction to Enthalpy 0.346609 Eh
Thermal correction to Gibbs Free Energy 0.258491 Eh
Sum of electronic and zero-point Energies -1645.606193 Eh
Sum of electronic and thermal Energies -1645.580264 Eh
Sum of electronic and thermal Enthalpies -1645.579320 Eh
Sum of electronic and thermal Free Energies -1645.667438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9982 -4.4107 -0.9628 10.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1687 -176.8207 -170.4425 19.8661 6.8894 0.0842

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