GENERAL INFO

Title: 000259107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O2S
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: -1464.97201003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 13.6418 -0.1490 13.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5334 -160.0424 -152.9465 -0.2475 -0.2010 -13.1935

JOB |

Energies

Energy Value Units
SCF Done: -1464.97199812 Eh
Zero-point correction 0.369617 Eh
Thermal correction to Energy 0.396322 Eh
Thermal correction to Enthalpy 0.397266 Eh
Thermal correction to Gibbs Free Energy 0.309062 Eh
Sum of electronic and zero-point Energies -1464.602381 Eh
Sum of electronic and thermal Energies -1464.575676 Eh
Sum of electronic and thermal Enthalpies -1464.574732 Eh
Sum of electronic and thermal Free Energies -1464.662936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 13.6209 0.7686 13.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5318 -164.3203 -151.8284 0.0015 -0.0023 12.1598

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