GENERAL INFO

Title: 000128557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -930.269053839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8278 -1.6660 1.4039 8.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9645 -113.7074 -115.4111 9.6125 0.7031 3.4754

JOB |

Energies

Energy Value Units
SCF Done: -930.269052351 Eh
Zero-point correction 0.267314 Eh
Thermal correction to Energy 0.284014 Eh
Thermal correction to Enthalpy 0.284958 Eh
Thermal correction to Gibbs Free Energy 0.222906 Eh
Sum of electronic and zero-point Energies -930.001738 Eh
Sum of electronic and thermal Energies -929.985039 Eh
Sum of electronic and thermal Enthalpies -929.984094 Eh
Sum of electronic and thermal Free Energies -930.046147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8405 -1.7713 1.1869 8.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2708 -113.8033 -115.2136 9.8002 1.2164 3.7923

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