GENERAL INFO

Title: 000097465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 4
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: -774.346561092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6247 0.3579 -0.7241 8.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0216 -85.3559 -85.6068 13.6509 -10.7965 -2.5713

JOB |

Energies

Energy Value Units
SCF Done: -774.346551153 Eh
Zero-point correction 0.173591 Eh
Thermal correction to Energy 0.187865 Eh
Thermal correction to Enthalpy 0.188810 Eh
Thermal correction to Gibbs Free Energy 0.130562 Eh
Sum of electronic and zero-point Energies -774.172960 Eh
Sum of electronic and thermal Energies -774.158686 Eh
Sum of electronic and thermal Enthalpies -774.157742 Eh
Sum of electronic and thermal Free Energies -774.215989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5823 -1.1511 -0.2427 8.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6853 -81.2147 -88.1267 17.6245 -2.0322 0.0593

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