GENERAL INFO

Title: 000012192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6572
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: -415.414301850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0002 -2.3134 -0.0036 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1500 -48.6968 -46.2519 -5.1492 0.0014 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -415.414301813 Eh
Zero-point correction 0.101676 Eh
Thermal correction to Energy 0.110452 Eh
Thermal correction to Enthalpy 0.111396 Eh
Thermal correction to Gibbs Free Energy 0.067422 Eh
Sum of electronic and zero-point Energies -415.312626 Eh
Sum of electronic and thermal Energies -415.303850 Eh
Sum of electronic and thermal Enthalpies -415.302906 Eh
Sum of electronic and thermal Free Energies -415.346880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0028 -2.3111 -0.0021 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9875 -48.7076 -46.2519 5.6416 0.0124 -0.0046

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