GENERAL INFO

Title: 000148033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80489
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: -1193.05558818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7868 -2.0065 -0.8867 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7284 -118.3452 -161.4398 -22.7949 -10.2966 -5.2736

JOB |

Energies

Energy Value Units
SCF Done: -1193.05556490 Eh
Zero-point correction 0.322292 Eh
Thermal correction to Energy 0.343381 Eh
Thermal correction to Enthalpy 0.344326 Eh
Thermal correction to Gibbs Free Energy 0.271602 Eh
Sum of electronic and zero-point Energies -1192.733273 Eh
Sum of electronic and thermal Energies -1192.712183 Eh
Sum of electronic and thermal Enthalpies -1192.711239 Eh
Sum of electronic and thermal Free Energies -1192.783963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9187 -1.7570 0.9896 3.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6955 -120.0897 -162.9523 21.4745 -10.8002 2.3520

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