GENERAL INFO

Title: 000012009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 O 2
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: -453.559557960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3278 4.0215 -0.0012 5.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1273 -48.4863 -52.8647 -6.2114 0.0038 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -453.559555663 Eh
Zero-point correction 0.112066 Eh
Thermal correction to Energy 0.119934 Eh
Thermal correction to Enthalpy 0.120879 Eh
Thermal correction to Gibbs Free Energy 0.079448 Eh
Sum of electronic and zero-point Energies -453.447489 Eh
Sum of electronic and thermal Energies -453.439621 Eh
Sum of electronic and thermal Enthalpies -453.438677 Eh
Sum of electronic and thermal Free Energies -453.480108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5551 -3.8222 0.0008 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8078 -49.2937 -52.8643 6.6992 -0.0001 0.0021

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