GENERAL INFO

Title: 000272625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O
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: -380.770246291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3551 -2.1007 3.9139 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5790 -48.3724 -50.2240 5.4541 -7.6564 -2.1342

JOB |

Energies

Energy Value Units
SCF Done: -380.770262945 Eh
Zero-point correction 0.152161 Eh
Thermal correction to Energy 0.160759 Eh
Thermal correction to Enthalpy 0.161703 Eh
Thermal correction to Gibbs Free Energy 0.118322 Eh
Sum of electronic and zero-point Energies -380.618102 Eh
Sum of electronic and thermal Energies -380.609504 Eh
Sum of electronic and thermal Enthalpies -380.608560 Eh
Sum of electronic and thermal Free Energies -380.651941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4419 -4.4311 0.1674 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7664 -47.5577 -50.7448 -9.4530 0.3997 -0.1408

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