GENERAL INFO

Title: 000273022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170795
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: -455.874385996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1099 0.0653 -1.1027 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8627 -51.7910 -59.0847 -0.4062 -1.3755 -2.3264

JOB |

Energies

Energy Value Units
SCF Done: -455.874361524 Eh
Zero-point correction 0.156018 Eh
Thermal correction to Energy 0.165227 Eh
Thermal correction to Enthalpy 0.166171 Eh
Thermal correction to Gibbs Free Energy 0.120913 Eh
Sum of electronic and zero-point Energies -455.718343 Eh
Sum of electronic and thermal Energies -455.709135 Eh
Sum of electronic and thermal Enthalpies -455.708191 Eh
Sum of electronic and thermal Free Energies -455.753449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2507 0.3414 -0.7009 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9803 -55.5974 -55.3779 0.2359 -0.9800 4.3499

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