GENERAL INFO

Title: 000167676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -490.085765349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4351 -1.2919 0.8245 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1643 -56.4186 -59.6328 5.3074 -0.8535 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -490.085765922 Eh
Zero-point correction 0.160222 Eh
Thermal correction to Energy 0.171996 Eh
Thermal correction to Enthalpy 0.172940 Eh
Thermal correction to Gibbs Free Energy 0.121031 Eh
Sum of electronic and zero-point Energies -489.925544 Eh
Sum of electronic and thermal Energies -489.913770 Eh
Sum of electronic and thermal Enthalpies -489.912825 Eh
Sum of electronic and thermal Free Energies -489.964735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4990 -1.3134 0.2307 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9937 -58.0938 -58.8637 5.9527 3.1589 0.8317

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