GENERAL INFO

Title: 000159464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 5 O 3
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: -768.036446108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2066 -3.5233 -0.0007 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8981 -80.0493 -84.9753 -4.5750 -0.0738 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -768.036446015 Eh
Zero-point correction 0.127060 Eh
Thermal correction to Energy 0.139365 Eh
Thermal correction to Enthalpy 0.140309 Eh
Thermal correction to Gibbs Free Energy 0.086154 Eh
Sum of electronic and zero-point Energies -767.909386 Eh
Sum of electronic and thermal Energies -767.897081 Eh
Sum of electronic and thermal Enthalpies -767.896137 Eh
Sum of electronic and thermal Free Energies -767.950292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2049 3.5238 0.0052 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0972 -79.9978 -84.9752 -4.2666 0.0001 -0.0092

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