GENERAL INFO

Title: 000176003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106892
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: -457.099882142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2713 -1.3844 0.6540 1.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9479 -63.8083 -56.8505 -1.2644 -1.3534 -3.6805

JOB |

Energies

Energy Value Units
SCF Done: -457.099898312 Eh
Zero-point correction 0.176641 Eh
Thermal correction to Energy 0.188155 Eh
Thermal correction to Enthalpy 0.189099 Eh
Thermal correction to Gibbs Free Energy 0.139267 Eh
Sum of electronic and zero-point Energies -456.923258 Eh
Sum of electronic and thermal Energies -456.911744 Eh
Sum of electronic and thermal Enthalpies -456.910800 Eh
Sum of electronic and thermal Free Energies -456.960631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3011 1.3657 -0.6348 1.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8311 -63.4897 -57.4064 0.1787 0.7246 -4.0169

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