GENERAL INFO

Title: 000034935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 5 O 1
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: -582.324229960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6189 4.8158 -0.0372 5.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5064 -63.6678 -70.7862 6.0173 -0.0099 0.0475

JOB |

Energies

Energy Value Units
SCF Done: -582.324190936 Eh
Zero-point correction 0.160243 Eh
Thermal correction to Energy 0.172401 Eh
Thermal correction to Enthalpy 0.173346 Eh
Thermal correction to Gibbs Free Energy 0.120607 Eh
Sum of electronic and zero-point Energies -582.163948 Eh
Sum of electronic and thermal Energies -582.151789 Eh
Sum of electronic and thermal Enthalpies -582.150845 Eh
Sum of electronic and thermal Free Energies -582.203583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3467 -4.8989 0.0338 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7084 -64.2105 -70.7856 -5.4777 0.0010 0.0485

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