GENERAL INFO

Title: 000079254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 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: -449.715095692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7255 0.4303 0.0062 0.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6789 -43.7525 -56.3013 18.7885 -0.0012 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -449.715108033 Eh
Zero-point correction 0.113088 Eh
Thermal correction to Energy 0.121224 Eh
Thermal correction to Enthalpy 0.122169 Eh
Thermal correction to Gibbs Free Energy 0.080575 Eh
Sum of electronic and zero-point Energies -449.602020 Eh
Sum of electronic and thermal Energies -449.593884 Eh
Sum of electronic and thermal Enthalpies -449.592939 Eh
Sum of electronic and thermal Free Energies -449.634533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 0.4111 0.0062 0.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6816 -44.7710 -56.3014 18.8150 -0.0085 0.0036

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