GENERAL INFO

Title: 000264649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O7
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: -998.416501850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7229 -1.8816 -1.9369 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4589 -122.4922 -102.0443 3.2404 -3.1783 1.3078

JOB |

Energies

Energy Value Units
SCF Done: -998.416448146 Eh
Zero-point correction 0.159771 Eh
Thermal correction to Energy 0.176970 Eh
Thermal correction to Enthalpy 0.177915 Eh
Thermal correction to Gibbs Free Energy 0.113221 Eh
Sum of electronic and zero-point Energies -998.256677 Eh
Sum of electronic and thermal Energies -998.239478 Eh
Sum of electronic and thermal Enthalpies -998.238533 Eh
Sum of electronic and thermal Free Energies -998.303228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 -1.8467 -1.8298 2.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6998 -121.7816 -102.7042 4.0884 -3.9973 1.6317

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