GENERAL INFO

Title: 000240533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O3
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: -622.023217762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6437 2.7033 0.0003 3.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2454 -65.3715 -70.0057 -0.3339 0.0001 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -622.023211945 Eh
Zero-point correction 0.136620 Eh
Thermal correction to Energy 0.147850 Eh
Thermal correction to Enthalpy 0.148795 Eh
Thermal correction to Gibbs Free Energy 0.099068 Eh
Sum of electronic and zero-point Energies -621.886592 Eh
Sum of electronic and thermal Energies -621.875361 Eh
Sum of electronic and thermal Enthalpies -621.874417 Eh
Sum of electronic and thermal Free Energies -621.924144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6157 2.7304 -0.0003 3.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4291 -65.5401 -70.0056 0.3857 0.0005 -0.0036

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