GENERAL INFO

Title: 000041471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27373
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: -455.843667751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7783 0.6641 -0.7460 2.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4333 -51.0078 -49.5124 -1.0042 7.2396 -0.1282

JOB |

Energies

Energy Value Units
SCF Done: -455.843619004 Eh
Zero-point correction 0.155814 Eh
Thermal correction to Energy 0.164540 Eh
Thermal correction to Enthalpy 0.165484 Eh
Thermal correction to Gibbs Free Energy 0.122302 Eh
Sum of electronic and zero-point Energies -455.687805 Eh
Sum of electronic and thermal Energies -455.679079 Eh
Sum of electronic and thermal Enthalpies -455.678135 Eh
Sum of electronic and thermal Free Energies -455.721317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8137 0.5813 0.6802 2.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2132 -50.9315 -49.1881 0.1895 6.6004 0.4357

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