GENERAL INFO

Title: 000272534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O4
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: -812.373549218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5591 4.0416 -1.8017 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6549 -95.1381 -90.4914 -14.3266 -2.9896 -1.3402

JOB |

Energies

Energy Value Units
SCF Done: -812.373588554 Eh
Zero-point correction 0.180064 Eh
Thermal correction to Energy 0.193917 Eh
Thermal correction to Enthalpy 0.194861 Eh
Thermal correction to Gibbs Free Energy 0.138505 Eh
Sum of electronic and zero-point Energies -812.193524 Eh
Sum of electronic and thermal Energies -812.179671 Eh
Sum of electronic and thermal Enthalpies -812.178727 Eh
Sum of electronic and thermal Free Energies -812.235083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5153 3.8545 -2.2044 4.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5835 -94.1051 -90.2031 -14.7277 -0.7051 -0.1092

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