GENERAL INFO

Title: 000025371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17563
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: -340.224795114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0934 0.0823 -0.0517 5.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3008 -36.6168 -40.8759 -0.3642 0.0963 0.0664

JOB |

Energies

Energy Value Units
SCF Done: -340.224795209 Eh
Zero-point correction 0.099433 Eh
Thermal correction to Energy 0.105705 Eh
Thermal correction to Enthalpy 0.106649 Eh
Thermal correction to Gibbs Free Energy 0.069082 Eh
Sum of electronic and zero-point Energies -340.125362 Eh
Sum of electronic and thermal Energies -340.119091 Eh
Sum of electronic and thermal Enthalpies -340.118146 Eh
Sum of electronic and thermal Free Energies -340.155713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0931 0.1054 -0.0002 5.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1079 -36.6618 -40.8800 -0.8851 -0.0029 0.0005

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