GENERAL INFO

Title: 000240731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148441
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: -457.119386925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2427 -1.9731 -0.4779 2.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5455 -56.0724 -53.0197 0.7891 4.6213 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -457.119388959 Eh
Zero-point correction 0.177902 Eh
Thermal correction to Energy 0.189190 Eh
Thermal correction to Enthalpy 0.190134 Eh
Thermal correction to Gibbs Free Energy 0.139690 Eh
Sum of electronic and zero-point Energies -456.941487 Eh
Sum of electronic and thermal Energies -456.930199 Eh
Sum of electronic and thermal Enthalpies -456.929255 Eh
Sum of electronic and thermal Free Energies -456.979699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3279 0.2162 -2.0064 2.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9144 -53.5520 -56.0653 -4.1009 1.1172 -0.2116

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