GENERAL INFO

Title: 000263023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167971
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: -455.963633919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0340 0.1283 0.8922 4.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3519 -54.4146 -51.2354 6.0768 14.6122 -1.0309

JOB |

Energies

Energy Value Units
SCF Done: -455.963671490 Eh
Zero-point correction 0.156278 Eh
Thermal correction to Energy 0.166273 Eh
Thermal correction to Enthalpy 0.167217 Eh
Thermal correction to Gibbs Free Energy 0.120739 Eh
Sum of electronic and zero-point Energies -455.807393 Eh
Sum of electronic and thermal Energies -455.797399 Eh
Sum of electronic and thermal Enthalpies -455.796454 Eh
Sum of electronic and thermal Free Energies -455.842933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9806 0.8285 -0.7457 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7658 -52.8420 -53.8062 -1.6942 14.1149 -1.5470

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