GENERAL INFO

Title: 000283380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2
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: -508.773475342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 -7.3094 0.0146 7.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0191 -65.2215 -57.2798 -4.4852 0.0085 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -508.773475877 Eh
Zero-point correction 0.123838 Eh
Thermal correction to Energy 0.133279 Eh
Thermal correction to Enthalpy 0.134223 Eh
Thermal correction to Gibbs Free Energy 0.088113 Eh
Sum of electronic and zero-point Energies -508.649638 Eh
Sum of electronic and thermal Energies -508.640197 Eh
Sum of electronic and thermal Enthalpies -508.639253 Eh
Sum of electronic and thermal Free Energies -508.685363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 -7.3112 0.0001 7.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9516 -66.1752 -57.2798 -4.1755 0.0004 -0.0001

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