GENERAL INFO

Title: 000256696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O3
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: -608.318673769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6473 -0.2013 1.2357 2.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4700 -64.7721 -76.6165 4.5900 9.9482 -4.2277

JOB |

Energies

Energy Value Units
SCF Done: -608.318729250 Eh
Zero-point correction 0.186020 Eh
Thermal correction to Energy 0.200745 Eh
Thermal correction to Enthalpy 0.201689 Eh
Thermal correction to Gibbs Free Energy 0.143602 Eh
Sum of electronic and zero-point Energies -608.132710 Eh
Sum of electronic and thermal Energies -608.117984 Eh
Sum of electronic and thermal Enthalpies -608.117040 Eh
Sum of electronic and thermal Free Energies -608.175127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7871 0.1155 0.8905 2.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5492 -65.7866 -73.8275 5.7637 9.0434 -4.4966

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