GENERAL INFO

Title: 000253700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO3
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: -664.811464047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7896 8.0094 -0.4756 9.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6748 -78.4452 -79.5747 12.7867 -1.0015 -2.0656

JOB |

Energies

Energy Value Units
SCF Done: -664.811434962 Eh
Zero-point correction 0.148960 Eh
Thermal correction to Energy 0.160463 Eh
Thermal correction to Enthalpy 0.161407 Eh
Thermal correction to Gibbs Free Energy 0.110849 Eh
Sum of electronic and zero-point Energies -664.662475 Eh
Sum of electronic and thermal Energies -664.650972 Eh
Sum of electronic and thermal Enthalpies -664.650028 Eh
Sum of electronic and thermal Free Energies -664.700586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3714 -9.0387 0.0008 9.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9758 -93.6021 -79.9401 -0.2483 0.0299 -0.0040

Report data Creative Commons License
This HTML file Creative Commons License