GENERAL INFO

Title: 000276755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174506
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: -340.320161177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2656 -0.8277 -0.0102 5.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6459 -32.4749 -43.6427 6.0397 -0.0353 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -340.320154790 Eh
Zero-point correction 0.100631 Eh
Thermal correction to Energy 0.107601 Eh
Thermal correction to Enthalpy 0.108546 Eh
Thermal correction to Gibbs Free Energy 0.070036 Eh
Sum of electronic and zero-point Energies -340.219523 Eh
Sum of electronic and thermal Energies -340.212553 Eh
Sum of electronic and thermal Enthalpies -340.211609 Eh
Sum of electronic and thermal Free Energies -340.250119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2259 1.0494 0.0118 5.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5842 -32.9790 -43.6428 -6.4727 0.0374 -0.0082

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