GENERAL INFO

Title: 000253523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O8
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: -1073.53229178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -2.0122 -0.0001 2.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5824 -128.2993 -106.1265 0.0001 -9.9360 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1073.53226988 Eh
Zero-point correction 0.163322 Eh
Thermal correction to Energy 0.181830 Eh
Thermal correction to Enthalpy 0.182774 Eh
Thermal correction to Gibbs Free Energy 0.115020 Eh
Sum of electronic and zero-point Energies -1073.368948 Eh
Sum of electronic and thermal Energies -1073.350440 Eh
Sum of electronic and thermal Enthalpies -1073.349496 Eh
Sum of electronic and thermal Free Energies -1073.417250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 2.0124 -0.0004 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1007 -128.3235 -107.6084 -0.0005 10.3010 0.0000

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