GENERAL INFO

Title: 000004522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -567.513132319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7054 -4.8731 0.3401 8.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5133 -71.5374 -65.8926 5.2472 -6.6021 -1.5177

JOB |

Energies

Energy Value Units
SCF Done: -567.513118549 Eh
Zero-point correction 0.206248 Eh
Thermal correction to Energy 0.218737 Eh
Thermal correction to Enthalpy 0.219682 Eh
Thermal correction to Gibbs Free Energy 0.167731 Eh
Sum of electronic and zero-point Energies -567.306870 Eh
Sum of electronic and thermal Energies -567.294381 Eh
Sum of electronic and thermal Enthalpies -567.293437 Eh
Sum of electronic and thermal Free Energies -567.345387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2683 5.1212 1.8174 8.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6606 -72.8676 -65.1113 3.8450 8.7807 -1.5263

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