GENERAL INFO

Title: 000152381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98782
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: -455.959323044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -0.5545 0.2492 3.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9000 -58.1055 -53.0178 15.5605 -6.1980 -0.9113

JOB |

Energies

Energy Value Units
SCF Done: -455.959316032 Eh
Zero-point correction 0.154858 Eh
Thermal correction to Energy 0.165352 Eh
Thermal correction to Enthalpy 0.166296 Eh
Thermal correction to Gibbs Free Energy 0.118475 Eh
Sum of electronic and zero-point Energies -455.804458 Eh
Sum of electronic and thermal Energies -455.793964 Eh
Sum of electronic and thermal Enthalpies -455.793020 Eh
Sum of electronic and thermal Free Energies -455.840841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2907 0.4174 0.0337 3.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2558 -59.1237 -54.5856 -14.0939 7.5332 1.5996

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