GENERAL INFO

Title: 000143667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1080.01783920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4624 -0.8383 -4.6706 7.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2000 -126.1436 -129.3395 2.9245 -0.6837 -1.1788

JOB |

Energies

Energy Value Units
SCF Done: -1080.01781632 Eh
Zero-point correction 0.324811 Eh
Thermal correction to Energy 0.346802 Eh
Thermal correction to Enthalpy 0.347746 Eh
Thermal correction to Gibbs Free Energy 0.270447 Eh
Sum of electronic and zero-point Energies -1079.693005 Eh
Sum of electronic and thermal Energies -1079.671014 Eh
Sum of electronic and thermal Enthalpies -1079.670070 Eh
Sum of electronic and thermal Free Energies -1079.747369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4251 0.2609 -4.7814 7.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9376 -125.6297 -130.5293 3.6846 0.8746 -0.4181

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