GENERAL INFO

Title: 000134994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 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: -866.379113873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8900 4.2850 0.0232 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8128 -109.1845 -94.5419 -7.2518 5.8468 1.2716

JOB |

Energies

Energy Value Units
SCF Done: -866.379153477 Eh
Zero-point correction 0.170266 Eh
Thermal correction to Energy 0.185863 Eh
Thermal correction to Enthalpy 0.186808 Eh
Thermal correction to Gibbs Free Energy 0.124394 Eh
Sum of electronic and zero-point Energies -866.208888 Eh
Sum of electronic and thermal Energies -866.193290 Eh
Sum of electronic and thermal Enthalpies -866.192346 Eh
Sum of electronic and thermal Free Energies -866.254759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2653 -4.1698 0.4061 4.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2781 -107.2909 -94.4239 -7.6105 -5.2070 0.3166

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