GENERAL INFO

Title: 000295825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4S
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: -1237.52607791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9364 4.5843 -0.5621 6.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2765 -136.6110 -129.2573 5.5455 -0.0889 0.4980

JOB |

Energies

Energy Value Units
SCF Done: -1237.52609258 Eh
Zero-point correction 0.330597 Eh
Thermal correction to Energy 0.351928 Eh
Thermal correction to Enthalpy 0.352873 Eh
Thermal correction to Gibbs Free Energy 0.275651 Eh
Sum of electronic and zero-point Energies -1237.195495 Eh
Sum of electronic and thermal Energies -1237.174164 Eh
Sum of electronic and thermal Enthalpies -1237.173220 Eh
Sum of electronic and thermal Free Energies -1237.250441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0749 -4.4138 -0.8593 6.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1662 -135.9452 -129.2469 6.5518 -0.1020 -0.7272

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