GENERAL INFO

Title: 000064962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 5
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: -427.378505458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3011 -1.6782 0.0004 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9950 -58.1783 -51.2520 2.0202 -0.0021 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -427.378505296 Eh
Zero-point correction 0.080163 Eh
Thermal correction to Energy 0.085868 Eh
Thermal correction to Enthalpy 0.086812 Eh
Thermal correction to Gibbs Free Energy 0.050071 Eh
Sum of electronic and zero-point Energies -427.298342 Eh
Sum of electronic and thermal Energies -427.292637 Eh
Sum of electronic and thermal Enthalpies -427.291693 Eh
Sum of electronic and thermal Free Energies -427.328435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3476 1.6125 0.0004 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0268 -58.3236 -51.2521 1.5390 0.0021 -0.0007

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