GENERAL INFO

Title: 000069217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -415.505670612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2268 -2.9353 0.0003 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1972 -42.2503 -45.6737 8.5146 -0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -415.505681663 Eh
Zero-point correction 0.106044 Eh
Thermal correction to Energy 0.113452 Eh
Thermal correction to Enthalpy 0.114396 Eh
Thermal correction to Gibbs Free Energy 0.074219 Eh
Sum of electronic and zero-point Energies -415.399638 Eh
Sum of electronic and thermal Energies -415.392229 Eh
Sum of electronic and thermal Enthalpies -415.391285 Eh
Sum of electronic and thermal Free Energies -415.431463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4475 -2.8329 0.0003 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9212 -43.9220 -45.6741 9.5897 -0.0003 -0.0005

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