GENERAL INFO

Title: 000004405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 O 4
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: -1193.04677228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3329 -2.7574 0.5267 3.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0121 -144.0243 -145.1812 -18.3013 -0.9039 16.0874

JOB |

Energies

Energy Value Units
SCF Done: -1193.04673984 Eh
Zero-point correction 0.323391 Eh
Thermal correction to Energy 0.344889 Eh
Thermal correction to Enthalpy 0.345833 Eh
Thermal correction to Gibbs Free Energy 0.271000 Eh
Sum of electronic and zero-point Energies -1192.723349 Eh
Sum of electronic and thermal Energies -1192.701851 Eh
Sum of electronic and thermal Enthalpies -1192.700907 Eh
Sum of electronic and thermal Free Energies -1192.775740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0874 0.2444 -2.9007 3.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4297 -141.7605 -149.6354 4.1464 16.8221 15.8146

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