GENERAL INFO

Title: 000256524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O3
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: -684.430103416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0122 3.0000 -1.5495 4.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6355 -81.7224 -79.0170 -1.3133 -10.9661 -2.1955

JOB |

Energies

Energy Value Units
SCF Done: -684.430021769 Eh
Zero-point correction 0.203257 Eh
Thermal correction to Energy 0.217530 Eh
Thermal correction to Enthalpy 0.218474 Eh
Thermal correction to Gibbs Free Energy 0.160694 Eh
Sum of electronic and zero-point Energies -684.226765 Eh
Sum of electronic and thermal Energies -684.212492 Eh
Sum of electronic and thermal Enthalpies -684.211548 Eh
Sum of electronic and thermal Free Energies -684.269328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7198 -3.2823 -1.5173 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2625 -81.9585 -79.6869 -1.5220 10.7297 2.9980

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