GENERAL INFO

Title: 000194517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 6 O 4 S 2
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: -1969.43523621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 0.1311 9.2232 9.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7891 -177.2390 -155.2640 24.0687 -0.1689 0.6182

JOB |

Energies

Energy Value Units
SCF Done: -1969.43528149 Eh
Zero-point correction 0.347490 Eh
Thermal correction to Energy 0.374514 Eh
Thermal correction to Enthalpy 0.375459 Eh
Thermal correction to Gibbs Free Energy 0.290983 Eh
Sum of electronic and zero-point Energies -1969.087792 Eh
Sum of electronic and thermal Energies -1969.060767 Eh
Sum of electronic and thermal Enthalpies -1969.059823 Eh
Sum of electronic and thermal Free Energies -1969.144298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 0.0479 9.2236 9.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9858 -176.0501 -153.0476 24.8376 -0.0844 0.1085

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