GENERAL INFO

Title: 000255065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N4O2
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: -566.490537847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9091 -1.8883 5.0052 7.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3081 -59.1113 -65.2482 3.2883 4.7987 0.5686

JOB |

Energies

Energy Value Units
SCF Done: -566.490533339 Eh
Zero-point correction 0.187231 Eh
Thermal correction to Energy 0.200713 Eh
Thermal correction to Enthalpy 0.201657 Eh
Thermal correction to Gibbs Free Energy 0.146651 Eh
Sum of electronic and zero-point Energies -566.303302 Eh
Sum of electronic and thermal Energies -566.289820 Eh
Sum of electronic and thermal Enthalpies -566.288876 Eh
Sum of electronic and thermal Free Energies -566.343882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8881 -2.3265 -4.8383 7.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1582 -59.7032 -65.9520 -3.7555 4.5011 -0.8533

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