GENERAL INFO

Title: 000283130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180431
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: -722.580416155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6747 -0.0317 0.6086 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3913 -97.0234 -85.1768 -1.3819 1.8105 -1.1882

JOB |

Energies

Energy Value Units
SCF Done: -722.580415792 Eh
Zero-point correction 0.212056 Eh
Thermal correction to Energy 0.225595 Eh
Thermal correction to Enthalpy 0.226539 Eh
Thermal correction to Gibbs Free Energy 0.171624 Eh
Sum of electronic and zero-point Energies -722.368360 Eh
Sum of electronic and thermal Energies -722.354821 Eh
Sum of electronic and thermal Enthalpies -722.353877 Eh
Sum of electronic and thermal Free Energies -722.408792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6796 0.0089 0.5956 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4974 -97.1259 -85.1390 -1.2524 1.8888 -0.6270

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