GENERAL INFO

Title: 000275318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O2
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: -455.884633277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5074 -2.6373 0.5484 4.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9865 -49.3763 -53.4284 -6.2897 0.7625 -2.7320

JOB |

Energies

Energy Value Units
SCF Done: -455.884628650 Eh
Zero-point correction 0.152912 Eh
Thermal correction to Energy 0.163756 Eh
Thermal correction to Enthalpy 0.164700 Eh
Thermal correction to Gibbs Free Energy 0.115870 Eh
Sum of electronic and zero-point Energies -455.731716 Eh
Sum of electronic and thermal Energies -455.720873 Eh
Sum of electronic and thermal Enthalpies -455.719929 Eh
Sum of electronic and thermal Free Energies -455.768759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6835 -2.4478 0.0088 4.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8910 -46.8709 -54.4663 5.2526 0.0054 0.0233

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