GENERAL INFO

Title: 000066172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 1
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: -340.278298105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 4.1811 0.0005 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1704 -42.3550 -43.7792 -2.2867 -0.0012 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -340.278299419 Eh
Zero-point correction 0.099647 Eh
Thermal correction to Energy 0.106751 Eh
Thermal correction to Enthalpy 0.107695 Eh
Thermal correction to Gibbs Free Energy 0.068745 Eh
Sum of electronic and zero-point Energies -340.178652 Eh
Sum of electronic and thermal Energies -340.171548 Eh
Sum of electronic and thermal Enthalpies -340.170604 Eh
Sum of electronic and thermal Free Energies -340.209554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4206 -4.1785 0.0005 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1366 -42.7950 -43.7792 -2.1895 0.0012 -0.0005

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