GENERAL INFO

Title: 000189015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -657.448432382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9761 -2.2350 0.0216 2.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7607 -74.9804 -78.8644 -26.9212 0.1053 0.7715

JOB |

Energies

Energy Value Units
SCF Done: -657.448440406 Eh
Zero-point correction 0.165619 Eh
Thermal correction to Energy 0.178366 Eh
Thermal correction to Enthalpy 0.179311 Eh
Thermal correction to Gibbs Free Energy 0.125803 Eh
Sum of electronic and zero-point Energies -657.282821 Eh
Sum of electronic and thermal Energies -657.270074 Eh
Sum of electronic and thermal Enthalpies -657.269130 Eh
Sum of electronic and thermal Free Energies -657.322637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0050 -2.2221 0.0083 2.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9991 -75.6583 -78.8440 -26.8351 0.0511 0.0375

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