GENERAL INFO

Title: 000252225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3N5O
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: -502.545311376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5266 2.9734 -0.0726 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0104 -59.5457 -56.2375 18.3756 -0.5064 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -502.545298784 Eh
Zero-point correction 0.083231 Eh
Thermal correction to Energy 0.090147 Eh
Thermal correction to Enthalpy 0.091092 Eh
Thermal correction to Gibbs Free Energy 0.051540 Eh
Sum of electronic and zero-point Energies -502.462068 Eh
Sum of electronic and thermal Energies -502.455151 Eh
Sum of electronic and thermal Enthalpies -502.454207 Eh
Sum of electronic and thermal Free Energies -502.493759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8372 2.4373 -0.0046 5.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9284 -64.0101 -56.2402 -17.7711 -0.0122 -0.0133

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