GENERAL INFO

Title: 000161337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 5 O 4 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: -1594.58986296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 0.9834 -1.5912 1.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7450 -170.6491 -171.1250 -9.7303 -3.1055 -7.5299

JOB |

Energies

Energy Value Units
SCF Done: -1594.58992774 Eh
Zero-point correction 0.386049 Eh
Thermal correction to Energy 0.413802 Eh
Thermal correction to Enthalpy 0.414747 Eh
Thermal correction to Gibbs Free Energy 0.322908 Eh
Sum of electronic and zero-point Energies -1594.203879 Eh
Sum of electronic and thermal Energies -1594.176125 Eh
Sum of electronic and thermal Enthalpies -1594.175181 Eh
Sum of electronic and thermal Free Energies -1594.267019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4230 -1.2242 1.4353 1.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9790 -168.2448 -173.4302 8.5046 7.0695 -6.8621

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