GENERAL INFO

Title: 000295823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4OS
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: -1194.94170129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6035 -2.7529 3.4343 6.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7737 -126.3390 -118.5639 4.0348 12.1229 -2.9977

JOB |

Energies

Energy Value Units
SCF Done: -1194.94169116 Eh
Zero-point correction 0.252459 Eh
Thermal correction to Energy 0.270847 Eh
Thermal correction to Enthalpy 0.271791 Eh
Thermal correction to Gibbs Free Energy 0.201402 Eh
Sum of electronic and zero-point Energies -1194.689232 Eh
Sum of electronic and thermal Energies -1194.670844 Eh
Sum of electronic and thermal Enthalpies -1194.669900 Eh
Sum of electronic and thermal Free Energies -1194.740289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5524 -2.2021 3.8726 6.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1550 -126.3960 -116.7091 6.5071 12.8434 -1.9500

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