GENERAL INFO

Title: 000261199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O2S
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: -1479.99793290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6468 -2.5819 2.1861 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6585 -140.8743 -155.6285 -1.2098 -3.1109 -10.7577

JOB |

Energies

Energy Value Units
SCF Done: -1479.99789131 Eh
Zero-point correction 0.343010 Eh
Thermal correction to Energy 0.365127 Eh
Thermal correction to Enthalpy 0.366071 Eh
Thermal correction to Gibbs Free Energy 0.289294 Eh
Sum of electronic and zero-point Energies -1479.654881 Eh
Sum of electronic and thermal Energies -1479.632764 Eh
Sum of electronic and thermal Enthalpies -1479.631820 Eh
Sum of electronic and thermal Free Energies -1479.708597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8833 2.3217 2.3867 3.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0366 -144.3220 -153.8870 -0.1520 1.2860 11.6171

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