GENERAL INFO

Title: 000201822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -454.644401385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8319 -3.0923 -0.5088 7.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6642 -52.9841 -54.2126 -0.2587 1.9293 2.2844

JOB |

Energies

Energy Value Units
SCF Done: -454.644401515 Eh
Zero-point correction 0.131315 Eh
Thermal correction to Energy 0.140221 Eh
Thermal correction to Enthalpy 0.141165 Eh
Thermal correction to Gibbs Free Energy 0.096848 Eh
Sum of electronic and zero-point Energies -454.513087 Eh
Sum of electronic and thermal Energies -454.504181 Eh
Sum of electronic and thermal Enthalpies -454.503236 Eh
Sum of electronic and thermal Free Energies -454.547553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9310 -1.6251 -2.4116 7.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1086 -55.9229 -51.3228 -1.6505 1.2517 0.5106

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