GENERAL INFO

Title: 000147317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1349.90665561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8331 -0.1675 -0.2879 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
38.8543 -139.1406 -116.2195 -3.9885 6.0734 -13.0472

JOB |

Energies

Energy Value Units
SCF Done: -1349.90661969 Eh
Zero-point correction 0.331668 Eh
Thermal correction to Energy 0.353361 Eh
Thermal correction to Enthalpy 0.354305 Eh
Thermal correction to Gibbs Free Energy 0.279946 Eh
Sum of electronic and zero-point Energies -1349.574952 Eh
Sum of electronic and thermal Energies -1349.553259 Eh
Sum of electronic and thermal Enthalpies -1349.552315 Eh
Sum of electronic and thermal Free Energies -1349.626674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0123 0.1844 0.0372 6.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
39.4872 -110.5021 -145.0655 -5.5436 -0.2035 -0.0298

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