GENERAL INFO

Title: 000267993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O2S2
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: -1669.20155730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1523 -0.3650 4.5867 4.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4440 -144.3200 -150.6071 -17.1499 -0.6369 -10.4939

JOB |

Energies

Energy Value Units
SCF Done: -1669.20149498 Eh
Zero-point correction 0.280955 Eh
Thermal correction to Energy 0.301813 Eh
Thermal correction to Enthalpy 0.302758 Eh
Thermal correction to Gibbs Free Energy 0.229184 Eh
Sum of electronic and zero-point Energies -1668.920540 Eh
Sum of electronic and thermal Energies -1668.899682 Eh
Sum of electronic and thermal Enthalpies -1668.898737 Eh
Sum of electronic and thermal Free Energies -1668.972311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6954 -2.5081 -3.6518 4.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7608 -157.0669 -138.6538 13.8092 -5.0848 -1.9436

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