GENERAL INFO

Title: 000069216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42523
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: -415.514806615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3320 -2.7724 0.5837 3.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1242 -40.9137 -45.3664 6.5006 0.5980 -2.1352

JOB |

Energies

Energy Value Units
SCF Done: -415.514811972 Eh
Zero-point correction 0.106269 Eh
Thermal correction to Energy 0.113582 Eh
Thermal correction to Enthalpy 0.114526 Eh
Thermal correction to Gibbs Free Energy 0.074654 Eh
Sum of electronic and zero-point Energies -415.408543 Eh
Sum of electronic and thermal Energies -415.401230 Eh
Sum of electronic and thermal Enthalpies -415.400286 Eh
Sum of electronic and thermal Free Energies -415.440158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5246 -2.6646 -0.6128 3.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1280 -42.2203 -45.3615 -7.8131 0.6814 2.3201

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