GENERAL INFO

Title: 000044092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 O 5
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: -1267.97767174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5519 2.0768 -1.1289 15.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5604 -155.5756 -162.5975 13.6403 17.8446 2.4140

JOB |

Energies

Energy Value Units
SCF Done: -1267.97766430 Eh
Zero-point correction 0.320802 Eh
Thermal correction to Energy 0.345468 Eh
Thermal correction to Enthalpy 0.346412 Eh
Thermal correction to Gibbs Free Energy 0.262615 Eh
Sum of electronic and zero-point Energies -1267.656862 Eh
Sum of electronic and thermal Energies -1267.632197 Eh
Sum of electronic and thermal Enthalpies -1267.631252 Eh
Sum of electronic and thermal Free Energies -1267.715049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5000 -0.5217 2.6295 15.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4239 -161.0710 -155.4122 -17.5021 -11.3372 3.5289

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