GENERAL INFO

Title: 000227791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O4
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: -1024.70964621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6923 -2.6578 -0.4552 3.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1816 -134.3777 -127.5124 0.2628 -1.9001 1.2748

JOB |

Energies

Energy Value Units
SCF Done: -1024.70964290 Eh
Zero-point correction 0.226811 Eh
Thermal correction to Energy 0.243770 Eh
Thermal correction to Enthalpy 0.244714 Eh
Thermal correction to Gibbs Free Energy 0.180643 Eh
Sum of electronic and zero-point Energies -1024.482832 Eh
Sum of electronic and thermal Energies -1024.465873 Eh
Sum of electronic and thermal Enthalpies -1024.464929 Eh
Sum of electronic and thermal Free Energies -1024.529000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7145 -2.5662 -0.7500 3.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6539 -131.9748 -129.7800 0.2992 -0.9733 -3.4627

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