GENERAL INFO

Title: 000271675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O3
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: -583.992378288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 0.2736 -1.5024 1.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5886 -75.4981 -61.5740 -0.2204 -5.3341 2.4666

JOB |

Energies

Energy Value Units
SCF Done: -583.992399935 Eh
Zero-point correction 0.132118 Eh
Thermal correction to Energy 0.142861 Eh
Thermal correction to Enthalpy 0.143806 Eh
Thermal correction to Gibbs Free Energy 0.095561 Eh
Sum of electronic and zero-point Energies -583.860282 Eh
Sum of electronic and thermal Energies -583.849538 Eh
Sum of electronic and thermal Enthalpies -583.848594 Eh
Sum of electronic and thermal Free Energies -583.896839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 -0.4085 1.4694 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2423 -75.7836 -60.5756 0.6296 4.9071 1.7366

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