GENERAL INFO

Title: 000220767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133171
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: -722.562813193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4410 -3.9836 -0.6630 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8352 -85.4595 -88.4223 12.4658 9.3145 8.5716

JOB |

Energies

Energy Value Units
SCF Done: -722.562762292 Eh
Zero-point correction 0.209705 Eh
Thermal correction to Energy 0.223897 Eh
Thermal correction to Enthalpy 0.224842 Eh
Thermal correction to Gibbs Free Energy 0.166331 Eh
Sum of electronic and zero-point Energies -722.353058 Eh
Sum of electronic and thermal Energies -722.338865 Eh
Sum of electronic and thermal Enthalpies -722.337921 Eh
Sum of electronic and thermal Free Energies -722.396431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7013 -3.4264 -1.7982 4.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8544 -76.6660 -95.6056 -15.8096 0.0744 -1.3841

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