GENERAL INFO

Title: 000272904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170873
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: -508.807895054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9839 2.6271 0.0009 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5837 -57.5681 -60.3392 14.3740 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -508.807898172 Eh
Zero-point correction 0.127597 Eh
Thermal correction to Energy 0.137247 Eh
Thermal correction to Enthalpy 0.138191 Eh
Thermal correction to Gibbs Free Energy 0.092678 Eh
Sum of electronic and zero-point Energies -508.680301 Eh
Sum of electronic and thermal Energies -508.670651 Eh
Sum of electronic and thermal Enthalpies -508.669707 Eh
Sum of electronic and thermal Free Energies -508.715220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0071 2.6183 -0.0009 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2263 -57.9468 -60.3393 -14.3505 0.0013 -0.0003

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