GENERAL INFO

Title: 000119289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108511
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: -457.028530039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5782 -3.0590 1.5154 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7071 -60.9635 -51.4935 12.4041 -0.8417 -1.6690

JOB |

Energies

Energy Value Units
SCF Done: -457.028479389 Eh
Zero-point correction 0.175638 Eh
Thermal correction to Energy 0.186704 Eh
Thermal correction to Enthalpy 0.187648 Eh
Thermal correction to Gibbs Free Energy 0.138155 Eh
Sum of electronic and zero-point Energies -456.852842 Eh
Sum of electronic and thermal Energies -456.841775 Eh
Sum of electronic and thermal Enthalpies -456.840831 Eh
Sum of electronic and thermal Free Energies -456.890324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0686 -2.9668 1.4294 3.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4259 -63.5315 -52.0796 13.0323 -2.6035 0.3255

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