GENERAL INFO

Title: 000272570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171121
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: -812.380820781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4491 4.1147 -1.4069 4.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4314 -94.1577 -90.1212 -10.8228 -17.8721 -0.2386

JOB |

Energies

Energy Value Units
SCF Done: -812.380885733 Eh
Zero-point correction 0.180282 Eh
Thermal correction to Energy 0.194110 Eh
Thermal correction to Enthalpy 0.195054 Eh
Thermal correction to Gibbs Free Energy 0.138285 Eh
Sum of electronic and zero-point Energies -812.200604 Eh
Sum of electronic and thermal Energies -812.186776 Eh
Sum of electronic and thermal Enthalpies -812.185832 Eh
Sum of electronic and thermal Free Energies -812.242601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9764 2.2908 -3.2864 4.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7226 -86.3040 -91.6887 -13.5275 -8.4215 4.8975

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