GENERAL INFO

Title: 000242224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2O
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: -340.284304849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -0.7134 -0.4413 1.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0364 -40.2657 -40.5882 -3.4844 2.9803 3.0017

JOB |

Energies

Energy Value Units
SCF Done: -340.284307184 Eh
Zero-point correction 0.101343 Eh
Thermal correction to Energy 0.107598 Eh
Thermal correction to Enthalpy 0.108542 Eh
Thermal correction to Gibbs Free Energy 0.070742 Eh
Sum of electronic and zero-point Energies -340.182964 Eh
Sum of electronic and thermal Energies -340.176709 Eh
Sum of electronic and thermal Enthalpies -340.175765 Eh
Sum of electronic and thermal Free Energies -340.213565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5493 0.7757 0.4084 1.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6086 -39.5572 -41.6385 3.0506 -3.3274 2.9270

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