GENERAL INFO

Title: 000220056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O2
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: -455.884371629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 -3.9431 -0.0003 3.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7482 -57.7463 -54.1162 4.6194 0.0008 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -455.884371405 Eh
Zero-point correction 0.152337 Eh
Thermal correction to Energy 0.163177 Eh
Thermal correction to Enthalpy 0.164121 Eh
Thermal correction to Gibbs Free Energy 0.114790 Eh
Sum of electronic and zero-point Energies -455.732034 Eh
Sum of electronic and thermal Energies -455.721195 Eh
Sum of electronic and thermal Enthalpies -455.720251 Eh
Sum of electronic and thermal Free Energies -455.769582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 -3.9430 0.0003 3.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7304 -58.0183 -54.1162 -4.7951 0.0008 0.0001

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