GENERAL INFO

Title: 000093298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59372
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: -415.402391237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7688 -4.6686 0.3187 6.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5412 -51.5767 -43.4672 -2.4338 0.3320 0.3216

JOB |

Energies

Energy Value Units
SCF Done: -415.402375277 Eh
Zero-point correction 0.104195 Eh
Thermal correction to Energy 0.111469 Eh
Thermal correction to Enthalpy 0.112413 Eh
Thermal correction to Gibbs Free Energy 0.072307 Eh
Sum of electronic and zero-point Energies -415.298181 Eh
Sum of electronic and thermal Energies -415.290906 Eh
Sum of electronic and thermal Enthalpies -415.289962 Eh
Sum of electronic and thermal Free Energies -415.330068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9536 -4.5096 0.3647 6.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4903 -52.2042 -43.4678 -2.1587 0.1904 0.3695

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