GENERAL INFO

Title: 000257761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N6O2S
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: -1570.68358037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2670 1.8150 4.0129 6.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7723 -152.0659 -163.4360 6.2212 16.2286 -11.7371

JOB |

Energies

Energy Value Units
SCF Done: -1570.68357569 Eh
Zero-point correction 0.313477 Eh
Thermal correction to Energy 0.338463 Eh
Thermal correction to Enthalpy 0.339407 Eh
Thermal correction to Gibbs Free Energy 0.253582 Eh
Sum of electronic and zero-point Energies -1570.370099 Eh
Sum of electronic and thermal Energies -1570.345113 Eh
Sum of electronic and thermal Enthalpies -1570.344168 Eh
Sum of electronic and thermal Free Energies -1570.429993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2344 -0.7645 4.3759 6.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5188 -146.7468 -168.3923 2.5411 -14.9994 7.4946

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