GENERAL INFO

Title: 000195624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 5
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: -944.044490535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1900 1.1785 -5.0415 7.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2870 -105.4203 -105.0855 32.7655 -0.4562 2.2500

JOB |

Energies

Energy Value Units
SCF Done: -944.044451169 Eh
Zero-point correction 0.224592 Eh
Thermal correction to Energy 0.240987 Eh
Thermal correction to Enthalpy 0.241931 Eh
Thermal correction to Gibbs Free Energy 0.177227 Eh
Sum of electronic and zero-point Energies -943.819860 Eh
Sum of electronic and thermal Energies -943.803464 Eh
Sum of electronic and thermal Enthalpies -943.802520 Eh
Sum of electronic and thermal Free Energies -943.867225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0580 0.3987 5.2913 7.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6752 -111.7931 -102.8274 -33.2950 -2.8867 -1.1316

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