GENERAL INFO

Title: 000160768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 O 2
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: -457.089137421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4438 0.4744 1.1800 1.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0334 -53.1223 -58.7831 0.2090 -3.1863 0.9417

JOB |

Energies

Energy Value Units
SCF Done: -457.089130310 Eh
Zero-point correction 0.176213 Eh
Thermal correction to Energy 0.187277 Eh
Thermal correction to Enthalpy 0.188221 Eh
Thermal correction to Gibbs Free Energy 0.139612 Eh
Sum of electronic and zero-point Energies -456.912918 Eh
Sum of electronic and thermal Energies -456.901854 Eh
Sum of electronic and thermal Enthalpies -456.900909 Eh
Sum of electronic and thermal Free Energies -456.949519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5139 -0.3106 -1.2057 1.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2534 -53.3818 -58.5615 -0.1149 3.4136 1.8235

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