GENERAL INFO

Title: 000171637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 1 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: -1351.87152958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5983 -1.2823 -2.0529 7.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5459 -137.9359 -145.7252 22.4554 4.0429 -2.5799

JOB |

Energies

Energy Value Units
SCF Done: -1351.87146053 Eh
Zero-point correction 0.368444 Eh
Thermal correction to Energy 0.389369 Eh
Thermal correction to Enthalpy 0.390313 Eh
Thermal correction to Gibbs Free Energy 0.317389 Eh
Sum of electronic and zero-point Energies -1351.503016 Eh
Sum of electronic and thermal Energies -1351.482092 Eh
Sum of electronic and thermal Enthalpies -1351.481147 Eh
Sum of electronic and thermal Free Energies -1351.554072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5307 0.6749 2.5091 7.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1073 -133.6826 -146.4109 -17.8295 -5.1359 -3.3196

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