GENERAL INFO

Title: 000258586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O3S
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: -1555.14824369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3606 -1.8393 -0.5363 3.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9827 -169.6163 -160.5687 1.4766 -8.1033 -13.0749

JOB |

Energies

Energy Value Units
SCF Done: -1555.14820265 Eh
Zero-point correction 0.348348 Eh
Thermal correction to Energy 0.370960 Eh
Thermal correction to Enthalpy 0.371904 Eh
Thermal correction to Gibbs Free Energy 0.293955 Eh
Sum of electronic and zero-point Energies -1554.799854 Eh
Sum of electronic and thermal Energies -1554.777243 Eh
Sum of electronic and thermal Enthalpies -1554.776299 Eh
Sum of electronic and thermal Free Energies -1554.854248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2868 -1.8526 0.7634 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7575 -167.5736 -162.7625 -3.8387 -5.9783 13.3206

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