GENERAL INFO

Title: 000223611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5O5
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: -919.610248450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3721 6.1958 -0.0079 8.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1155 -90.6074 -97.7194 50.9046 0.0406 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -919.610244423 Eh
Zero-point correction 0.157999 Eh
Thermal correction to Energy 0.173605 Eh
Thermal correction to Enthalpy 0.174549 Eh
Thermal correction to Gibbs Free Energy 0.111882 Eh
Sum of electronic and zero-point Energies -919.452246 Eh
Sum of electronic and thermal Energies -919.436639 Eh
Sum of electronic and thermal Enthalpies -919.435695 Eh
Sum of electronic and thermal Free Energies -919.498362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4611 -6.1028 0.0079 8.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4347 -92.5913 -97.7194 -50.7533 -0.0410 -0.0031

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