GENERAL INFO

Title: 000000123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 4 O 1
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: -491.357588603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 2.7547 0.1756 5.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7837 -52.6825 -62.2179 13.6364 -5.5516 -3.0187

JOB |

Energies

Energy Value Units
SCF Done: -491.357579335 Eh
Zero-point correction 0.184176 Eh
Thermal correction to Energy 0.196151 Eh
Thermal correction to Enthalpy 0.197095 Eh
Thermal correction to Gibbs Free Energy 0.144430 Eh
Sum of electronic and zero-point Energies -491.173403 Eh
Sum of electronic and thermal Energies -491.161429 Eh
Sum of electronic and thermal Enthalpies -491.160484 Eh
Sum of electronic and thermal Free Energies -491.213149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1076 2.6441 -0.7489 5.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7498 -51.6270 -62.7069 -14.1304 -3.4024 2.7704

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