GENERAL INFO

Title: 000235257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O4
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: -736.480272919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2078 -1.6736 0.0014 3.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8001 -84.0213 -81.0681 1.1267 -0.0057 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -736.480269615 Eh
Zero-point correction 0.171181 Eh
Thermal correction to Energy 0.184445 Eh
Thermal correction to Enthalpy 0.185390 Eh
Thermal correction to Gibbs Free Energy 0.130251 Eh
Sum of electronic and zero-point Energies -736.309089 Eh
Sum of electronic and thermal Energies -736.295824 Eh
Sum of electronic and thermal Enthalpies -736.294880 Eh
Sum of electronic and thermal Free Energies -736.350019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1926 -1.7025 -0.0015 3.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6434 -84.1130 -81.0680 -1.4036 -0.0060 0.0000

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