GENERAL INFO

Title: 000225206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5O4
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: -844.538988947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8171 -0.1231 0.0145 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3188 -96.2497 -88.4926 0.7527 0.0019 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -844.538988778 Eh
Zero-point correction 0.157469 Eh
Thermal correction to Energy 0.171588 Eh
Thermal correction to Enthalpy 0.172532 Eh
Thermal correction to Gibbs Free Energy 0.115985 Eh
Sum of electronic and zero-point Energies -844.381520 Eh
Sum of electronic and thermal Energies -844.367401 Eh
Sum of electronic and thermal Enthalpies -844.366457 Eh
Sum of electronic and thermal Free Energies -844.423004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8182 0.0953 -0.0140 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4279 -96.2663 -88.4926 -0.9398 0.0020 -0.0079

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