GENERAL INFO

Title: 000235107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2
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: -453.506913804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9492 7.9165 -0.1870 8.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9371 -53.3858 -50.1095 3.4663 -0.0096 0.1388

JOB |

Energies

Energy Value Units
SCF Done: -453.506913068 Eh
Zero-point correction 0.106987 Eh
Thermal correction to Energy 0.117004 Eh
Thermal correction to Enthalpy 0.117948 Eh
Thermal correction to Gibbs Free Energy 0.069132 Eh
Sum of electronic and zero-point Energies -453.399926 Eh
Sum of electronic and thermal Energies -453.389909 Eh
Sum of electronic and thermal Enthalpies -453.388965 Eh
Sum of electronic and thermal Free Energies -453.437781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0280 -7.8789 0.0208 8.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0280 -54.1514 -50.1054 -2.2771 -0.1074 -0.0108

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