GENERAL INFO

Title: 000149207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 2
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: -772.600005166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.1277 -0.0790 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5754 -100.5814 -93.0483 0.1799 -5.7783 -0.2736

JOB |

Energies

Energy Value Units
SCF Done: -772.600005351 Eh
Zero-point correction 0.201038 Eh
Thermal correction to Energy 0.215341 Eh
Thermal correction to Enthalpy 0.216285 Eh
Thermal correction to Gibbs Free Energy 0.159253 Eh
Sum of electronic and zero-point Energies -772.398967 Eh
Sum of electronic and thermal Energies -772.384665 Eh
Sum of electronic and thermal Enthalpies -772.383721 Eh
Sum of electronic and thermal Free Energies -772.440752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 2.1278 0.0807 2.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1850 -101.2482 -92.4370 -0.0986 -6.8365 0.2545

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