GENERAL INFO

Title: 000104910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -416.586949846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7759 2.1038 1.3455 2.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6691 -52.8860 -47.0400 11.7405 -4.0531 1.2854

JOB |

Energies

Energy Value Units
SCF Done: -416.586937101 Eh
Zero-point correction 0.123383 Eh
Thermal correction to Energy 0.132748 Eh
Thermal correction to Enthalpy 0.133692 Eh
Thermal correction to Gibbs Free Energy 0.088376 Eh
Sum of electronic and zero-point Energies -416.463554 Eh
Sum of electronic and thermal Energies -416.454189 Eh
Sum of electronic and thermal Enthalpies -416.453245 Eh
Sum of electronic and thermal Free Energies -416.498561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3838 2.3635 1.0512 2.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3158 -46.7425 -44.8230 10.0013 -1.9594 -0.1276

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