GENERAL INFO

Title: 000280825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176311
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: -812.399879096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0373 4.8540 0.0202 8.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3988 -88.8417 -93.0297 7.0823 0.0155 0.0307

JOB |

Energies

Energy Value Units
SCF Done: -812.399880850 Eh
Zero-point correction 0.177848 Eh
Thermal correction to Energy 0.193199 Eh
Thermal correction to Enthalpy 0.194143 Eh
Thermal correction to Gibbs Free Energy 0.132545 Eh
Sum of electronic and zero-point Energies -812.222033 Eh
Sum of electronic and thermal Energies -812.206682 Eh
Sum of electronic and thermal Enthalpies -812.205738 Eh
Sum of electronic and thermal Free Energies -812.267335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0223 -4.8757 -0.0127 8.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3107 -88.6485 -93.0301 6.5207 0.0410 -0.0038

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