GENERAL INFO

Title: 000283133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180426
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: -722.592848693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7033 0.0772 -1.3218 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0955 -95.1854 -87.7009 0.3729 -4.7582 -0.5638

JOB |

Energies

Energy Value Units
SCF Done: -722.592842229 Eh
Zero-point correction 0.215700 Eh
Thermal correction to Energy 0.227469 Eh
Thermal correction to Enthalpy 0.228413 Eh
Thermal correction to Gibbs Free Energy 0.178044 Eh
Sum of electronic and zero-point Energies -722.377142 Eh
Sum of electronic and thermal Energies -722.365373 Eh
Sum of electronic and thermal Enthalpies -722.364429 Eh
Sum of electronic and thermal Free Energies -722.414798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7212 -0.0312 1.3003 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0750 -95.2131 -87.8779 -0.2269 4.7501 -0.3250

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