GENERAL INFO

Title: 000263992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N8S2
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: -1774.58493350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 3.9224 -0.0157 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5167 -118.4780 -160.8156 6.8603 10.2091 -2.3311

JOB |

Energies

Energy Value Units
SCF Done: -1774.58494766 Eh
Zero-point correction 0.277336 Eh
Thermal correction to Energy 0.299247 Eh
Thermal correction to Enthalpy 0.300191 Eh
Thermal correction to Gibbs Free Energy 0.221632 Eh
Sum of electronic and zero-point Energies -1774.307612 Eh
Sum of electronic and thermal Energies -1774.285700 Eh
Sum of electronic and thermal Enthalpies -1774.284756 Eh
Sum of electronic and thermal Free Energies -1774.363316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -3.9755 -0.0137 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4456 -115.2438 -162.9537 -0.0431 -10.4106 0.0763

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