GENERAL INFO

Title: 000072766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -448.408501519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9901 -1.8801 -0.0001 3.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0619 -53.9683 -51.6000 -1.6328 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -448.408502770 Eh
Zero-point correction 0.087263 Eh
Thermal correction to Energy 0.094598 Eh
Thermal correction to Enthalpy 0.095542 Eh
Thermal correction to Gibbs Free Energy 0.054912 Eh
Sum of electronic and zero-point Energies -448.321240 Eh
Sum of electronic and thermal Energies -448.313905 Eh
Sum of electronic and thermal Enthalpies -448.312961 Eh
Sum of electronic and thermal Free Energies -448.353590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9836 -1.8904 0.0001 3.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6492 -53.9843 -51.6000 1.7348 -0.0008 0.0001

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