GENERAL INFO

Title: 000063571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 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: -791.403219784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0682 -3.0950 0.4014 6.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0812 -100.4044 -88.3721 -4.9714 -3.1574 0.9578

JOB |

Energies

Energy Value Units
SCF Done: -791.403236397 Eh
Zero-point correction 0.171522 Eh
Thermal correction to Energy 0.184810 Eh
Thermal correction to Enthalpy 0.185754 Eh
Thermal correction to Gibbs Free Energy 0.130943 Eh
Sum of electronic and zero-point Energies -791.231715 Eh
Sum of electronic and thermal Energies -791.218426 Eh
Sum of electronic and thermal Enthalpies -791.217482 Eh
Sum of electronic and thermal Free Energies -791.272293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9356 3.2852 0.7348 6.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7868 -100.0892 -88.4514 -4.8462 2.5648 -1.7311

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