GENERAL INFO

Title: 000151355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 3
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: -490.590255048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1731 -2.7047 1.9437 3.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0685 -51.8177 -50.5065 -13.4761 -3.6125 1.7124

JOB |

Energies

Energy Value Units
SCF Done: -490.590250319 Eh
Zero-point correction 0.107975 Eh
Thermal correction to Energy 0.117009 Eh
Thermal correction to Enthalpy 0.117953 Eh
Thermal correction to Gibbs Free Energy 0.074161 Eh
Sum of electronic and zero-point Energies -490.482276 Eh
Sum of electronic and thermal Energies -490.473242 Eh
Sum of electronic and thermal Enthalpies -490.472297 Eh
Sum of electronic and thermal Free Energies -490.516090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4357 -2.3866 -2.0463 3.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5527 -55.2846 -50.9050 13.6736 -3.9068 -0.9519

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