GENERAL INFO

Title: 000069756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 6 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: -823.449875554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4005 2.8411 -0.0004 7.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0099 -73.5660 -92.3079 9.4945 0.0032 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -823.449869742 Eh
Zero-point correction 0.147249 Eh
Thermal correction to Energy 0.160608 Eh
Thermal correction to Enthalpy 0.161553 Eh
Thermal correction to Gibbs Free Energy 0.106125 Eh
Sum of electronic and zero-point Energies -823.302621 Eh
Sum of electronic and thermal Energies -823.289261 Eh
Sum of electronic and thermal Enthalpies -823.288317 Eh
Sum of electronic and thermal Free Energies -823.343745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3580 -2.9493 0.0004 7.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5408 -73.6797 -92.3078 -9.5562 -0.0035 -0.0027

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