GENERAL INFO

Title: 000147658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -504.106602037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9929 -1.1691 -3.0691 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4148 -29.5863 -49.2967 14.6232 -7.2146 -6.3351

JOB |

Energies

Energy Value Units
SCF Done: -504.106596920 Eh
Zero-point correction 0.113196 Eh
Thermal correction to Energy 0.124287 Eh
Thermal correction to Enthalpy 0.125231 Eh
Thermal correction to Gibbs Free Energy 0.073458 Eh
Sum of electronic and zero-point Energies -503.993401 Eh
Sum of electronic and thermal Energies -503.982310 Eh
Sum of electronic and thermal Enthalpies -503.981366 Eh
Sum of electronic and thermal Free Energies -504.033139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6782 -0.0553 3.3550 3.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1129 -30.3204 -50.4973 -17.4649 -2.1089 1.9066

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