GENERAL INFO

Title: 000233392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138775
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: -378.385206015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9928 4.9348 -0.0006 6.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6704 -42.1680 -50.9423 -5.6432 0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -378.385207690 Eh
Zero-point correction 0.108461 Eh
Thermal correction to Energy 0.115195 Eh
Thermal correction to Enthalpy 0.116139 Eh
Thermal correction to Gibbs Free Energy 0.077976 Eh
Sum of electronic and zero-point Energies -378.276746 Eh
Sum of electronic and thermal Energies -378.270013 Eh
Sum of electronic and thermal Enthalpies -378.269069 Eh
Sum of electronic and thermal Free Energies -378.307231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1944 -4.7647 0.0006 6.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8939 -42.2410 -50.9422 5.9501 0.0000 -0.0020

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