GENERAL INFO

Title: 000094461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 4 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: -566.384889823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0322 1.5146 0.4271 4.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9223 -62.4013 -66.3614 -4.0491 -1.9478 2.2870

JOB |

Energies

Energy Value Units
SCF Done: -566.384922076 Eh
Zero-point correction 0.185619 Eh
Thermal correction to Energy 0.198272 Eh
Thermal correction to Enthalpy 0.199216 Eh
Thermal correction to Gibbs Free Energy 0.145731 Eh
Sum of electronic and zero-point Energies -566.199303 Eh
Sum of electronic and thermal Energies -566.186650 Eh
Sum of electronic and thermal Enthalpies -566.185706 Eh
Sum of electronic and thermal Free Energies -566.239191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7195 2.2000 0.2393 4.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8100 -62.1046 -67.1243 0.4126 0.0307 1.2613

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