GENERAL INFO

Title: 000124479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -455.801373926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0517 2.5401 0.9500 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8861 -71.9562 -50.5424 5.9176 -1.5837 1.3320

JOB |

Energies

Energy Value Units
SCF Done: -455.801360994 Eh
Zero-point correction 0.152093 Eh
Thermal correction to Energy 0.162680 Eh
Thermal correction to Enthalpy 0.163625 Eh
Thermal correction to Gibbs Free Energy 0.114897 Eh
Sum of electronic and zero-point Energies -455.649268 Eh
Sum of electronic and thermal Energies -455.638681 Eh
Sum of electronic and thermal Enthalpies -455.637736 Eh
Sum of electronic and thermal Free Energies -455.686464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3204 1.9455 1.3521 2.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5514 -59.1476 -51.0453 13.0721 0.7654 -1.9741

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