GENERAL INFO

Title: 000242426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N3O
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: -395.624524253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7505 -0.9267 -0.6237 2.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6732 -42.0244 -47.2875 12.8337 1.2083 1.1667

JOB |

Energies

Energy Value Units
SCF Done: -395.624533119 Eh
Zero-point correction 0.119052 Eh
Thermal correction to Energy 0.126298 Eh
Thermal correction to Enthalpy 0.127242 Eh
Thermal correction to Gibbs Free Energy 0.087788 Eh
Sum of electronic and zero-point Energies -395.505481 Eh
Sum of electronic and thermal Energies -395.498235 Eh
Sum of electronic and thermal Enthalpies -395.497291 Eh
Sum of electronic and thermal Free Energies -395.536745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8134 -0.6604 0.6788 2.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2960 -44.6024 -47.2453 -13.5163 1.1821 -1.2980

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