GENERAL INFO

Title: 000246910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O
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: -449.731117035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8868 6.4391 0.0008 8.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1869 -52.0521 -56.2727 10.7027 -0.0019 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -449.731098747 Eh
Zero-point correction 0.112509 Eh
Thermal correction to Energy 0.120823 Eh
Thermal correction to Enthalpy 0.121767 Eh
Thermal correction to Gibbs Free Energy 0.080086 Eh
Sum of electronic and zero-point Energies -449.618590 Eh
Sum of electronic and thermal Energies -449.610276 Eh
Sum of electronic and thermal Enthalpies -449.609332 Eh
Sum of electronic and thermal Free Energies -449.651013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8369 -7.8356 0.0008 8.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8807 -57.5362 -56.2722 5.1808 0.0019 0.0019

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