GENERAL INFO

Title: 000075895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -502.502330528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9195 3.1785 0.5265 10.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6219 -67.2972 -56.4004 -5.0128 1.6742 -0.3994

JOB |

Energies

Energy Value Units
SCF Done: -502.502327689 Eh
Zero-point correction 0.082590 Eh
Thermal correction to Energy 0.090093 Eh
Thermal correction to Enthalpy 0.091037 Eh
Thermal correction to Gibbs Free Energy 0.050223 Eh
Sum of electronic and zero-point Energies -502.419738 Eh
Sum of electronic and thermal Energies -502.412234 Eh
Sum of electronic and thermal Enthalpies -502.411290 Eh
Sum of electronic and thermal Free Energies -502.452104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0005 2.9591 0.1063 10.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3253 -67.0368 -56.5543 -5.6227 0.4699 -0.5324

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