GENERAL INFO

Title: 000255060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156844
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: -531.986946936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2200 0.9371 0.0084 1.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3388 -78.1060 -61.7258 8.1048 0.0928 -0.2526

JOB |

Energies

Energy Value Units
SCF Done: -531.986947945 Eh
Zero-point correction 0.163702 Eh
Thermal correction to Energy 0.175519 Eh
Thermal correction to Enthalpy 0.176463 Eh
Thermal correction to Gibbs Free Energy 0.125844 Eh
Sum of electronic and zero-point Energies -531.823246 Eh
Sum of electronic and thermal Energies -531.811429 Eh
Sum of electronic and thermal Enthalpies -531.810485 Eh
Sum of electronic and thermal Free Energies -531.861104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2445 0.9048 0.0017 1.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7782 -78.5674 -61.7220 -7.4364 -0.0025 -0.0121

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