GENERAL INFO

Title: 000097832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 1
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: -341.541486345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7327 -1.5652 -0.6909 5.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3184 -35.4433 -42.8665 4.4463 0.1651 -1.8045

JOB |

Energies

Energy Value Units
SCF Done: -341.541486880 Eh
Zero-point correction 0.124857 Eh
Thermal correction to Energy 0.131771 Eh
Thermal correction to Enthalpy 0.132715 Eh
Thermal correction to Gibbs Free Energy 0.094072 Eh
Sum of electronic and zero-point Energies -341.416630 Eh
Sum of electronic and thermal Energies -341.409716 Eh
Sum of electronic and thermal Enthalpies -341.408771 Eh
Sum of electronic and thermal Free Energies -341.447415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7146 1.6113 0.7084 5.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9347 -35.5087 -42.8886 -4.7462 -0.1799 -1.6878

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