GENERAL INFO

Title: 000270905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O2S
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: -1460.25815770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 -2.6653 -6.7125 7.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6925 -160.1128 -163.0569 16.1995 -2.7463 -2.0006

JOB |

Energies

Energy Value Units
SCF Done: -1460.25818377 Eh
Zero-point correction 0.283004 Eh
Thermal correction to Energy 0.304817 Eh
Thermal correction to Enthalpy 0.305761 Eh
Thermal correction to Gibbs Free Energy 0.230062 Eh
Sum of electronic and zero-point Energies -1459.975180 Eh
Sum of electronic and thermal Energies -1459.953367 Eh
Sum of electronic and thermal Enthalpies -1459.952423 Eh
Sum of electronic and thermal Free Energies -1460.028122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9048 -4.8652 -5.2601 7.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0651 -155.5311 -162.2620 17.4734 -7.2136 -1.6595

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