GENERAL INFO

Title: 000104071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -946.363419017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1429 2.0756 -2.0396 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4187 -109.7473 -114.7364 1.3381 2.5447 -3.8119

JOB |

Energies

Energy Value Units
SCF Done: -946.363424200 Eh
Zero-point correction 0.253679 Eh
Thermal correction to Energy 0.272403 Eh
Thermal correction to Enthalpy 0.273347 Eh
Thermal correction to Gibbs Free Energy 0.203969 Eh
Sum of electronic and zero-point Energies -946.109745 Eh
Sum of electronic and thermal Energies -946.091021 Eh
Sum of electronic and thermal Enthalpies -946.090077 Eh
Sum of electronic and thermal Free Energies -946.159455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1039 -2.2441 -1.9174 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7885 -109.3421 -115.0791 1.2349 -2.3140 3.7375

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