GENERAL INFO

Title: 000029705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22272
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: -946.234995774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6027 -2.4124 -0.6383 7.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9940 -105.7886 -103.0502 -25.7767 0.5339 -4.4105

JOB |

Energies

Energy Value Units
SCF Done: -946.234989668 Eh
Zero-point correction 0.252309 Eh
Thermal correction to Energy 0.271212 Eh
Thermal correction to Enthalpy 0.272156 Eh
Thermal correction to Gibbs Free Energy 0.201530 Eh
Sum of electronic and zero-point Energies -945.982681 Eh
Sum of electronic and thermal Energies -945.963778 Eh
Sum of electronic and thermal Enthalpies -945.962834 Eh
Sum of electronic and thermal Free Energies -946.033459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6462 -2.2689 -0.7059 7.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7360 -107.6723 -102.7876 -25.9862 2.8846 -3.5360

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