GENERAL INFO

Title: 000288138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O3
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: -724.969150824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2461 2.9364 2.7316 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3542 -104.3548 -84.3240 4.9211 -5.2481 5.0560

JOB |

Energies

Energy Value Units
SCF Done: -724.969139887 Eh
Zero-point correction 0.255872 Eh
Thermal correction to Energy 0.271520 Eh
Thermal correction to Enthalpy 0.272464 Eh
Thermal correction to Gibbs Free Energy 0.211490 Eh
Sum of electronic and zero-point Energies -724.713268 Eh
Sum of electronic and thermal Energies -724.697620 Eh
Sum of electronic and thermal Enthalpies -724.696676 Eh
Sum of electronic and thermal Free Energies -724.757650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5167 -3.1327 2.3501 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6692 -103.1288 -85.3895 3.9929 5.2184 -7.3069

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