GENERAL INFO

Title: 000044929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 1
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: -380.722048745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2736 0.8358 -2.1462 2.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0510 -47.9478 -50.1783 -0.8496 1.2290 1.7092

JOB |

Energies

Energy Value Units
SCF Done: -380.722033241 Eh
Zero-point correction 0.150478 Eh
Thermal correction to Energy 0.159765 Eh
Thermal correction to Enthalpy 0.160709 Eh
Thermal correction to Gibbs Free Energy 0.116288 Eh
Sum of electronic and zero-point Energies -380.571555 Eh
Sum of electronic and thermal Energies -380.562268 Eh
Sum of electronic and thermal Enthalpies -380.561324 Eh
Sum of electronic and thermal Free Energies -380.605745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1337 -2.0404 1.2159 2.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3298 -50.6853 -47.2098 1.5138 -0.8845 1.2793

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