GENERAL INFO

Title: 000222878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O3
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: -491.809460121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0692 1.2783 -1.4782 1.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0853 -56.9940 -53.7343 3.6775 1.9111 -1.7584

JOB |

Energies

Energy Value Units
SCF Done: -491.809473575 Eh
Zero-point correction 0.131091 Eh
Thermal correction to Energy 0.141363 Eh
Thermal correction to Enthalpy 0.142307 Eh
Thermal correction to Gibbs Free Energy 0.093913 Eh
Sum of electronic and zero-point Energies -491.678382 Eh
Sum of electronic and thermal Energies -491.668111 Eh
Sum of electronic and thermal Enthalpies -491.667167 Eh
Sum of electronic and thermal Free Energies -491.715560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1846 0.8849 -1.7340 1.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5825 -58.3446 -52.8126 3.0824 1.1784 -0.7283

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