GENERAL INFO

Title: 000219064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4OS4
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: -2541.15715752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5517 1.1330 -5.5500 5.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8516 -189.8782 -181.2707 10.8071 1.5955 -4.6238

JOB |

Energies

Energy Value Units
SCF Done: -2541.15724155 Eh
Zero-point correction 0.277139 Eh
Thermal correction to Energy 0.301329 Eh
Thermal correction to Enthalpy 0.302273 Eh
Thermal correction to Gibbs Free Energy 0.219162 Eh
Sum of electronic and zero-point Energies -2540.880103 Eh
Sum of electronic and thermal Energies -2540.855913 Eh
Sum of electronic and thermal Enthalpies -2540.854969 Eh
Sum of electronic and thermal Free Energies -2540.938080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5444 5.6404 0.5298 5.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5031 -174.9382 -190.0592 -0.8388 12.4306 4.1959

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