GENERAL INFO

Title: 000202608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 5 O 7
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: -1606.13140344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5081 8.0392 2.5128 8.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8681 -192.6010 -196.5417 31.7291 39.9442 1.9085

JOB |

Energies

Energy Value Units
SCF Done: -1606.13138246 Eh
Zero-point correction 0.312274 Eh
Thermal correction to Energy 0.340112 Eh
Thermal correction to Enthalpy 0.341056 Eh
Thermal correction to Gibbs Free Energy 0.248362 Eh
Sum of electronic and zero-point Energies -1605.819108 Eh
Sum of electronic and thermal Energies -1605.791270 Eh
Sum of electronic and thermal Enthalpies -1605.790326 Eh
Sum of electronic and thermal Free Energies -1605.883021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0175 8.5094 -0.8641 8.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0737 -187.5826 -197.0159 -34.8639 32.6585 -3.0344

Report data Creative Commons License
This HTML file Creative Commons License