GENERAL INFO

Title: 000013538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9961
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: -415.444963313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1864 2.7670 0.3697 3.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5376 -34.4844 -48.7953 3.4443 -2.0643 -0.5996

JOB |

Energies

Energy Value Units
SCF Done: -415.444967511 Eh
Zero-point correction 0.102526 Eh
Thermal correction to Energy 0.111590 Eh
Thermal correction to Enthalpy 0.112534 Eh
Thermal correction to Gibbs Free Energy 0.067657 Eh
Sum of electronic and zero-point Energies -415.342442 Eh
Sum of electronic and thermal Energies -415.333378 Eh
Sum of electronic and thermal Enthalpies -415.332434 Eh
Sum of electronic and thermal Free Energies -415.377310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3076 -2.6549 -0.4478 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1562 -34.3964 -48.7824 -2.5098 1.8707 -0.3746

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