GENERAL INFO

Title: 000251393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O3
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: -685.728718253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4284 1.2308 -0.0489 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3577 -91.6287 -80.8775 -1.0509 -1.5273 -2.4843

JOB |

Energies

Energy Value Units
SCF Done: -685.728712849 Eh
Zero-point correction 0.227116 Eh
Thermal correction to Energy 0.241875 Eh
Thermal correction to Enthalpy 0.242820 Eh
Thermal correction to Gibbs Free Energy 0.183531 Eh
Sum of electronic and zero-point Energies -685.501596 Eh
Sum of electronic and thermal Energies -685.486837 Eh
Sum of electronic and thermal Enthalpies -685.485893 Eh
Sum of electronic and thermal Free Energies -685.545182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4004 -1.2410 -0.0214 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3429 -91.5330 -81.1988 0.9715 1.5393 -3.0988

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