GENERAL INFO

Title: 000252229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2
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: -532.005480286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6034 2.4145 -0.0081 4.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9056 -81.0056 -65.3187 -2.8626 0.1110 -0.0524

JOB |

Energies

Energy Value Units
SCF Done: -532.005481895 Eh
Zero-point correction 0.163875 Eh
Thermal correction to Energy 0.175914 Eh
Thermal correction to Enthalpy 0.176858 Eh
Thermal correction to Gibbs Free Energy 0.124304 Eh
Sum of electronic and zero-point Energies -531.841607 Eh
Sum of electronic and thermal Energies -531.829568 Eh
Sum of electronic and thermal Enthalpies -531.828623 Eh
Sum of electronic and thermal Free Energies -531.881177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6291 -2.3756 0.0016 4.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6527 -81.4581 -65.3190 2.1064 0.0034 -0.0031

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