GENERAL INFO

Title: 000231827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139740
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: -340.318956822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4594 -0.4552 -0.0910 0.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3632 -38.3274 -43.2062 10.8536 7.8973 -1.4375

JOB |

Energies

Energy Value Units
SCF Done: -340.318954600 Eh
Zero-point correction 0.099511 Eh
Thermal correction to Energy 0.107084 Eh
Thermal correction to Enthalpy 0.108028 Eh
Thermal correction to Gibbs Free Energy 0.067406 Eh
Sum of electronic and zero-point Energies -340.219443 Eh
Sum of electronic and thermal Energies -340.211871 Eh
Sum of electronic and thermal Enthalpies -340.210926 Eh
Sum of electronic and thermal Free Energies -340.251548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 -0.5552 0.1457 0.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1265 -33.6787 -40.1425 7.3998 -1.9002 -1.7067

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