GENERAL INFO

Title: 000292048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181407
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: -759.432507704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4671 2.1363 0.6679 6.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7233 -113.4947 -88.5113 1.9125 -0.2232 -1.4410

JOB |

Energies

Energy Value Units
SCF Done: -759.432530484 Eh
Zero-point correction 0.196034 Eh
Thermal correction to Energy 0.209735 Eh
Thermal correction to Enthalpy 0.210679 Eh
Thermal correction to Gibbs Free Energy 0.154794 Eh
Sum of electronic and zero-point Energies -759.236496 Eh
Sum of electronic and thermal Energies -759.222796 Eh
Sum of electronic and thermal Enthalpies -759.221852 Eh
Sum of electronic and thermal Free Energies -759.277737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3754 -1.9168 -1.5860 6.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5914 -108.9023 -92.7115 -2.8961 -1.1635 -9.3950

Report data Creative Commons License
This HTML file Creative Commons License