GENERAL INFO

Title: 000252178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O4
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: -921.909552169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5066 -10.9353 0.5596 12.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5991 -117.1199 -104.7011 -21.8214 -9.8984 2.6017

JOB |

Energies

Energy Value Units
SCF Done: -921.909548786 Eh
Zero-point correction 0.189821 Eh
Thermal correction to Energy 0.206561 Eh
Thermal correction to Enthalpy 0.207505 Eh
Thermal correction to Gibbs Free Energy 0.144293 Eh
Sum of electronic and zero-point Energies -921.719728 Eh
Sum of electronic and thermal Energies -921.702988 Eh
Sum of electronic and thermal Enthalpies -921.702044 Eh
Sum of electronic and thermal Free Energies -921.765256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8265 10.7507 0.2351 12.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2990 -119.9440 -104.8865 -19.6780 10.5854 -1.6812

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