GENERAL INFO

Title: 000258479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N3O8
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: -1380.43266791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -5.5148 -1.6336 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5551 -169.2572 -159.6306 18.4666 -15.9263 10.3221

JOB |

Energies

Energy Value Units
SCF Done: -1380.43268091 Eh
Zero-point correction 0.256132 Eh
Thermal correction to Energy 0.279870 Eh
Thermal correction to Enthalpy 0.280815 Eh
Thermal correction to Gibbs Free Energy 0.196824 Eh
Sum of electronic and zero-point Energies -1380.176548 Eh
Sum of electronic and thermal Energies -1380.152810 Eh
Sum of electronic and thermal Enthalpies -1380.151866 Eh
Sum of electronic and thermal Free Energies -1380.235857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4623 -3.2565 4.5461 6.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9457 -176.8406 -153.0397 -24.0842 1.9013 4.3742

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