GENERAL INFO

Title: 000224682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O4S2
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: -1856.31321575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4877 -1.1204 3.3491 7.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3585 -152.3293 -158.5754 -42.9534 9.7989 0.7342

JOB |

Energies

Energy Value Units
SCF Done: -1856.31319917 Eh
Zero-point correction 0.271134 Eh
Thermal correction to Energy 0.294644 Eh
Thermal correction to Enthalpy 0.295589 Eh
Thermal correction to Gibbs Free Energy 0.214326 Eh
Sum of electronic and zero-point Energies -1856.042065 Eh
Sum of electronic and thermal Energies -1856.018555 Eh
Sum of electronic and thermal Enthalpies -1856.017611 Eh
Sum of electronic and thermal Free Energies -1856.098873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9895 0.4001 -4.3037 7.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2574 -156.5982 -162.9869 33.2245 -14.3934 3.9686

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