GENERAL INFO

Title: 000246234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5S
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: -1329.73011500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9301 -3.0564 -0.0014 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7834 -136.0607 -138.9265 -4.5585 -0.2839 0.3125

JOB |

Energies

Energy Value Units
SCF Done: -1329.73010724 Eh
Zero-point correction 0.335950 Eh
Thermal correction to Energy 0.355918 Eh
Thermal correction to Enthalpy 0.356862 Eh
Thermal correction to Gibbs Free Energy 0.283257 Eh
Sum of electronic and zero-point Energies -1329.394158 Eh
Sum of electronic and thermal Energies -1329.374190 Eh
Sum of electronic and thermal Enthalpies -1329.373245 Eh
Sum of electronic and thermal Free Energies -1329.446851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9759 3.0110 0.0589 4.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9407 -135.9929 -138.9388 -4.9961 0.1183 -0.1998

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