GENERAL INFO

Title: 000242502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145994
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: -457.092077936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 0.9150 0.0772 1.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4173 -56.8887 -54.3182 1.0266 0.1103 1.4173

JOB |

Energies

Energy Value Units
SCF Done: -457.092073178 Eh
Zero-point correction 0.177124 Eh
Thermal correction to Energy 0.188310 Eh
Thermal correction to Enthalpy 0.189255 Eh
Thermal correction to Gibbs Free Energy 0.139452 Eh
Sum of electronic and zero-point Energies -456.914949 Eh
Sum of electronic and thermal Energies -456.903763 Eh
Sum of electronic and thermal Enthalpies -456.902819 Eh
Sum of electronic and thermal Free Energies -456.952621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4286 -0.8870 -0.2304 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4007 -57.8323 -53.8810 -1.0135 0.0696 0.7391

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