GENERAL INFO

Title: 000258691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O
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: -381.904742893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 1.6506 -1.4441 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3957 -49.1844 -52.7092 -4.1387 -0.7688 2.7497

JOB |

Energies

Energy Value Units
SCF Done: -381.904744321 Eh
Zero-point correction 0.174803 Eh
Thermal correction to Energy 0.183347 Eh
Thermal correction to Enthalpy 0.184292 Eh
Thermal correction to Gibbs Free Energy 0.142222 Eh
Sum of electronic and zero-point Energies -381.729941 Eh
Sum of electronic and thermal Energies -381.721397 Eh
Sum of electronic and thermal Enthalpies -381.720453 Eh
Sum of electronic and thermal Free Energies -381.762522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1816 1.6359 -1.4591 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3601 -49.1602 -52.7610 -4.1098 -0.7771 2.7251

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