GENERAL INFO

Title: 000059696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 3 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: -1502.24120965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2625 0.7482 1.1351 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9112 -156.9688 -150.2613 6.5742 7.2541 0.5949

JOB |

Energies

Energy Value Units
SCF Done: -1502.24123535 Eh
Zero-point correction 0.372443 Eh
Thermal correction to Energy 0.395878 Eh
Thermal correction to Enthalpy 0.396822 Eh
Thermal correction to Gibbs Free Energy 0.319026 Eh
Sum of electronic and zero-point Energies -1501.868792 Eh
Sum of electronic and thermal Energies -1501.845357 Eh
Sum of electronic and thermal Enthalpies -1501.844413 Eh
Sum of electronic and thermal Free Energies -1501.922209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3590 0.4783 0.7734 5.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7946 -152.9371 -151.6233 11.0110 2.5291 3.3333

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