GENERAL INFO

Title: 000208766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -622.000570899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9016 -4.1472 0.0155 5.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3330 -71.9627 -70.0814 -23.8532 0.0899 -0.0392

JOB |

Energies

Energy Value Units
SCF Done: -622.000574229 Eh
Zero-point correction 0.135684 Eh
Thermal correction to Energy 0.146614 Eh
Thermal correction to Enthalpy 0.147558 Eh
Thermal correction to Gibbs Free Energy 0.098108 Eh
Sum of electronic and zero-point Energies -621.864890 Eh
Sum of electronic and thermal Energies -621.853960 Eh
Sum of electronic and thermal Enthalpies -621.853016 Eh
Sum of electronic and thermal Free Energies -621.902466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8274 -4.2158 -0.0125 5.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1951 -72.9961 -70.0817 23.4318 0.0477 0.0230

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