GENERAL INFO

Title: 000284161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4
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: -374.551223285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8203 -0.0002 0.2186 3.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9697 -47.3024 -50.8268 0.0006 -1.2574 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -374.551230502 Eh
Zero-point correction 0.107112 Eh
Thermal correction to Energy 0.113980 Eh
Thermal correction to Enthalpy 0.114925 Eh
Thermal correction to Gibbs Free Energy 0.076421 Eh
Sum of electronic and zero-point Energies -374.444118 Eh
Sum of electronic and thermal Energies -374.437250 Eh
Sum of electronic and thermal Enthalpies -374.436306 Eh
Sum of electronic and thermal Free Energies -374.474810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8264 0.0000 0.0348 3.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6486 -47.3022 -50.9055 -0.0002 -0.0948 -0.0107

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