GENERAL INFO

Title: 000221799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3
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: -722.474009711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5404 -1.0162 0.6513 2.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8292 -85.6907 -101.5602 4.7066 -20.2231 -4.4179

JOB |

Energies

Energy Value Units
SCF Done: -722.473977553 Eh
Zero-point correction 0.209955 Eh
Thermal correction to Energy 0.223567 Eh
Thermal correction to Enthalpy 0.224512 Eh
Thermal correction to Gibbs Free Energy 0.168190 Eh
Sum of electronic and zero-point Energies -722.264023 Eh
Sum of electronic and thermal Energies -722.250410 Eh
Sum of electronic and thermal Enthalpies -722.249466 Eh
Sum of electronic and thermal Free Energies -722.305787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4819 0.4714 1.2353 2.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9573 -93.5710 -88.5835 -22.3746 -1.7311 3.9293

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