GENERAL INFO

Title: 000266922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O3
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: -731.421629312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1897 -6.4729 -0.0031 10.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1721 -88.3065 -82.4514 -23.9623 -0.0125 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -731.421629665 Eh
Zero-point correction 0.148184 Eh
Thermal correction to Energy 0.161000 Eh
Thermal correction to Enthalpy 0.161944 Eh
Thermal correction to Gibbs Free Energy 0.107680 Eh
Sum of electronic and zero-point Energies -731.273445 Eh
Sum of electronic and thermal Energies -731.260630 Eh
Sum of electronic and thermal Enthalpies -731.259686 Eh
Sum of electronic and thermal Free Energies -731.313950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1986 -6.4617 0.0002 10.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4195 -88.5784 -82.4513 23.2877 -0.0014 0.0002

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