GENERAL INFO

Title: 000167618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 3
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: -834.198076265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2600 -2.8165 -0.0290 3.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6697 -101.1129 -99.9165 2.0838 -4.0174 -2.5462

JOB |

Energies

Energy Value Units
SCF Done: -834.198080939 Eh
Zero-point correction 0.181244 Eh
Thermal correction to Energy 0.195937 Eh
Thermal correction to Enthalpy 0.196881 Eh
Thermal correction to Gibbs Free Energy 0.137259 Eh
Sum of electronic and zero-point Energies -834.016837 Eh
Sum of electronic and thermal Energies -834.002144 Eh
Sum of electronic and thermal Enthalpies -834.001200 Eh
Sum of electronic and thermal Free Energies -834.060821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2723 2.8099 -0.0838 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2712 -101.4598 -99.7347 -2.5767 4.3072 -2.4286

Report data Creative Commons License
This HTML file Creative Commons License