GENERAL INFO

Title: 000119523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 S 1
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: -1176.16906098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9010 0.1245 -4.9793 6.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7562 -130.6111 -115.3435 27.7371 7.8621 6.4429

JOB |

Energies

Energy Value Units
SCF Done: -1176.16903295 Eh
Zero-point correction 0.282187 Eh
Thermal correction to Energy 0.302728 Eh
Thermal correction to Enthalpy 0.303672 Eh
Thermal correction to Gibbs Free Energy 0.228147 Eh
Sum of electronic and zero-point Energies -1175.886846 Eh
Sum of electronic and thermal Energies -1175.866305 Eh
Sum of electronic and thermal Enthalpies -1175.865361 Eh
Sum of electronic and thermal Free Energies -1175.940886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8186 2.3701 4.4529 6.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5001 -119.4757 -124.5198 -27.8262 7.7648 9.1820

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