GENERAL INFO

Title: 000244759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148975
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: -531.887059752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4103 0.0000 0.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1383 -63.6727 -65.5401 0.0000 -0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -531.887059749 Eh
Zero-point correction 0.162672 Eh
Thermal correction to Energy 0.174408 Eh
Thermal correction to Enthalpy 0.175352 Eh
Thermal correction to Gibbs Free Energy 0.124580 Eh
Sum of electronic and zero-point Energies -531.724388 Eh
Sum of electronic and thermal Energies -531.712652 Eh
Sum of electronic and thermal Enthalpies -531.711708 Eh
Sum of electronic and thermal Free Energies -531.762480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4103 0.0001 0.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1383 -63.7006 -65.5401 0.0000 0.0001 0.0000

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