GENERAL INFO

Title: 000228431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142348
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: -455.787145494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5940 -4.4280 0.5634 5.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5842 -58.4148 -52.1856 -4.2052 -7.1862 1.0289

JOB |

Energies

Energy Value Units
SCF Done: -455.787119013 Eh
Zero-point correction 0.151170 Eh
Thermal correction to Energy 0.162079 Eh
Thermal correction to Enthalpy 0.163023 Eh
Thermal correction to Gibbs Free Energy 0.114496 Eh
Sum of electronic and zero-point Energies -455.635949 Eh
Sum of electronic and thermal Energies -455.625040 Eh
Sum of electronic and thermal Enthalpies -455.624096 Eh
Sum of electronic and thermal Free Energies -455.672623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7098 4.1432 1.3833 5.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8286 -58.1155 -53.1872 -6.0853 5.8349 -2.6340

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