GENERAL INFO

Title: 000285725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O
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: -378.376422407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1606 1.7161 0.0020 5.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7833 -49.3609 -47.6417 7.6077 -0.0034 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -378.376408875 Eh
Zero-point correction 0.106633 Eh
Thermal correction to Energy 0.113614 Eh
Thermal correction to Enthalpy 0.114558 Eh
Thermal correction to Gibbs Free Energy 0.075388 Eh
Sum of electronic and zero-point Energies -378.269776 Eh
Sum of electronic and thermal Energies -378.262795 Eh
Sum of electronic and thermal Enthalpies -378.261851 Eh
Sum of electronic and thermal Free Energies -378.301021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2089 -1.5633 -0.0020 5.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9942 -50.0231 -47.6416 -7.0909 0.0037 0.0010

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