GENERAL INFO

Title: 000128951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -455.811162396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6431 3.5035 1.3077 4.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9585 -53.7824 -58.5732 -0.8597 8.7180 0.1246

JOB |

Energies

Energy Value Units
SCF Done: -455.811170038 Eh
Zero-point correction 0.151090 Eh
Thermal correction to Energy 0.162041 Eh
Thermal correction to Enthalpy 0.162985 Eh
Thermal correction to Gibbs Free Energy 0.112264 Eh
Sum of electronic and zero-point Energies -455.660080 Eh
Sum of electronic and thermal Energies -455.649129 Eh
Sum of electronic and thermal Enthalpies -455.648185 Eh
Sum of electronic and thermal Free Energies -455.698906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6904 3.6947 0.2879 4.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7663 -54.6919 -56.2902 -3.1154 8.1481 0.6239

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