GENERAL INFO

Title: 000279233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2
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: -546.885787475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4580 -1.0913 0.0214 1.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1173 -62.2359 -64.6519 1.3698 -0.0941 -0.1370

JOB |

Energies

Energy Value Units
SCF Done: -546.885787070 Eh
Zero-point correction 0.132179 Eh
Thermal correction to Energy 0.141353 Eh
Thermal correction to Enthalpy 0.142298 Eh
Thermal correction to Gibbs Free Energy 0.097621 Eh
Sum of electronic and zero-point Energies -546.753608 Eh
Sum of electronic and thermal Energies -546.744434 Eh
Sum of electronic and thermal Enthalpies -546.743490 Eh
Sum of electronic and thermal Free Energies -546.788166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4712 1.0736 -0.0061 1.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0804 -62.2085 -64.6578 -1.4654 0.0127 -0.0369

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