GENERAL INFO

Title: 000225567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O2
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: -457.080672299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3476 0.5909 0.1175 0.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9204 -56.6121 -53.4704 9.9922 1.9789 -0.7831

JOB |

Energies

Energy Value Units
SCF Done: -457.080699978 Eh
Zero-point correction 0.177020 Eh
Thermal correction to Energy 0.187706 Eh
Thermal correction to Enthalpy 0.188651 Eh
Thermal correction to Gibbs Free Energy 0.140198 Eh
Sum of electronic and zero-point Energies -456.903680 Eh
Sum of electronic and thermal Energies -456.892994 Eh
Sum of electronic and thermal Enthalpies -456.892049 Eh
Sum of electronic and thermal Free Energies -456.940502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3143 -0.6204 0.0018 0.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8349 -58.0183 -53.2911 -10.0175 0.0004 -0.0125

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