GENERAL INFO

Title: 000243172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147936
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: -722.487626074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7681 -0.2184 4.6606 5.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6756 -81.9919 -86.3565 0.1957 -9.2858 -1.3201

JOB |

Energies

Energy Value Units
SCF Done: -722.487631260 Eh
Zero-point correction 0.205988 Eh
Thermal correction to Energy 0.221583 Eh
Thermal correction to Enthalpy 0.222528 Eh
Thermal correction to Gibbs Free Energy 0.161614 Eh
Sum of electronic and zero-point Energies -722.281643 Eh
Sum of electronic and thermal Energies -722.266048 Eh
Sum of electronic and thermal Enthalpies -722.265104 Eh
Sum of electronic and thermal Free Energies -722.326017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6954 -3.0861 3.5766 5.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8491 -84.9935 -83.3472 -5.1769 7.1077 2.2288

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