GENERAL INFO

Title: 000163051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101079
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: -946.283701505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 -1.7117 4.7273 5.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5390 -112.4110 -110.1167 19.4205 6.2186 -9.5478

JOB |

Energies

Energy Value Units
SCF Done: -946.283665288 Eh
Zero-point correction 0.255151 Eh
Thermal correction to Energy 0.272367 Eh
Thermal correction to Enthalpy 0.273311 Eh
Thermal correction to Gibbs Free Energy 0.209933 Eh
Sum of electronic and zero-point Energies -946.028514 Eh
Sum of electronic and thermal Energies -946.011299 Eh
Sum of electronic and thermal Enthalpies -946.010354 Eh
Sum of electronic and thermal Free Energies -946.073732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 -1.7368 -4.6728 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6376 -117.1282 -110.4813 -17.0301 2.8390 11.7706

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