GENERAL INFO

Title: 000268726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.449500155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0318 0.0017 0.1261 1.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6039 -95.8951 -92.6303 0.6251 9.6184 -0.0751

JOB |

Energies

Energy Value Units
SCF Done: -759.449499877 Eh
Zero-point correction 0.196153 Eh
Thermal correction to Energy 0.209567 Eh
Thermal correction to Enthalpy 0.210511 Eh
Thermal correction to Gibbs Free Energy 0.153726 Eh
Sum of electronic and zero-point Energies -759.253347 Eh
Sum of electronic and thermal Energies -759.239933 Eh
Sum of electronic and thermal Enthalpies -759.238988 Eh
Sum of electronic and thermal Free Energies -759.295774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0318 -0.0003 0.1265 1.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4752 -95.8927 -92.6392 0.5889 9.6213 -0.0711

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