GENERAL INFO

Title: 000017803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11469
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: -505.006646601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1753 2.5388 0.0004 2.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2207 -48.6389 -60.4935 6.6798 -0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -505.006648395 Eh
Zero-point correction 0.128789 Eh
Thermal correction to Energy 0.138187 Eh
Thermal correction to Enthalpy 0.139131 Eh
Thermal correction to Gibbs Free Energy 0.094602 Eh
Sum of electronic and zero-point Energies -504.877859 Eh
Sum of electronic and thermal Energies -504.868461 Eh
Sum of electronic and thermal Enthalpies -504.867517 Eh
Sum of electronic and thermal Free Energies -504.912047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1118 2.5672 -0.0004 2.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8149 -49.1402 -60.4933 -6.5106 -0.0009 0.0000

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