GENERAL INFO

Title: 000065401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -335.440251517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9352 2.1204 0.9108 3.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5791 -27.3935 -37.1116 -5.8398 -2.3079 -1.2030

JOB |

Energies

Energy Value Units
SCF Done: -335.440245348 Eh
Zero-point correction 0.093121 Eh
Thermal correction to Energy 0.100036 Eh
Thermal correction to Enthalpy 0.100980 Eh
Thermal correction to Gibbs Free Energy 0.062991 Eh
Sum of electronic and zero-point Energies -335.347124 Eh
Sum of electronic and thermal Energies -335.340209 Eh
Sum of electronic and thermal Enthalpies -335.339265 Eh
Sum of electronic and thermal Free Energies -335.377254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9570 2.1632 0.7195 3.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9008 -28.4009 -36.7237 -6.2652 -2.5583 -0.3091

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