GENERAL INFO

Title: 000237003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144837
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: -621.855015776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9166 0.8094 -0.4600 9.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9657 -65.2168 -70.1177 12.0418 1.2416 0.5570

JOB |

Energies

Energy Value Units
SCF Done: -621.855013465 Eh
Zero-point correction 0.134009 Eh
Thermal correction to Energy 0.145619 Eh
Thermal correction to Enthalpy 0.146564 Eh
Thermal correction to Gibbs Free Energy 0.095038 Eh
Sum of electronic and zero-point Energies -621.721004 Eh
Sum of electronic and thermal Energies -621.709394 Eh
Sum of electronic and thermal Enthalpies -621.708450 Eh
Sum of electronic and thermal Free Energies -621.759976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9123 0.9689 0.1041 9.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7939 -65.5473 -70.2141 -11.8661 0.7183 -0.0867

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