GENERAL INFO

Title: 000248807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4S5
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: -2520.21313362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1402 -3.6947 4.4600 6.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2701 -139.7724 -134.3677 9.4877 10.5695 -6.4557

JOB |

Energies

Energy Value Units
SCF Done: -2520.21312979 Eh
Zero-point correction 0.200471 Eh
Thermal correction to Energy 0.221489 Eh
Thermal correction to Enthalpy 0.222433 Eh
Thermal correction to Gibbs Free Energy 0.146690 Eh
Sum of electronic and zero-point Energies -2520.012659 Eh
Sum of electronic and thermal Energies -2519.991641 Eh
Sum of electronic and thermal Enthalpies -2519.990697 Eh
Sum of electronic and thermal Free Energies -2520.066440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0316 -1.4266 5.1868 6.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8130 -137.4886 -135.7388 11.9060 9.4013 -1.3854

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