GENERAL INFO

Title: 000126526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -504.850070136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4930 -2.5917 1.4349 3.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4655 -47.9506 -56.9640 3.6140 5.3698 1.8079

JOB |

Energies

Energy Value Units
SCF Done: -504.850074900 Eh
Zero-point correction 0.122124 Eh
Thermal correction to Energy 0.133417 Eh
Thermal correction to Enthalpy 0.134361 Eh
Thermal correction to Gibbs Free Energy 0.084668 Eh
Sum of electronic and zero-point Energies -504.727951 Eh
Sum of electronic and thermal Energies -504.716658 Eh
Sum of electronic and thermal Enthalpies -504.715714 Eh
Sum of electronic and thermal Free Energies -504.765407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5931 -2.4365 1.5264 3.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3583 -47.9095 -56.7250 2.2003 4.8599 1.7876

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