GENERAL INFO

Title: 000118956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 3 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: -512.393238407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3087 0.3925 -0.3859 1.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7483 -60.1446 -63.9800 -6.6354 9.1211 1.2120

JOB |

Energies

Energy Value Units
SCF Done: -512.393257307 Eh
Zero-point correction 0.194776 Eh
Thermal correction to Energy 0.207163 Eh
Thermal correction to Enthalpy 0.208107 Eh
Thermal correction to Gibbs Free Energy 0.154343 Eh
Sum of electronic and zero-point Energies -512.198481 Eh
Sum of electronic and thermal Energies -512.186095 Eh
Sum of electronic and thermal Enthalpies -512.185150 Eh
Sum of electronic and thermal Free Energies -512.238914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2987 -0.5418 -0.1887 1.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5377 -62.0465 -62.4053 -9.5759 -5.6647 -2.2970

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