GENERAL INFO

Title: 000194687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 4
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: -910.557169774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6255 -0.3996 3.5731 7.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7742 -99.3131 -112.7163 -6.9861 -4.8254 -2.7449

JOB |

Energies

Energy Value Units
SCF Done: -910.557204686 Eh
Zero-point correction 0.208409 Eh
Thermal correction to Energy 0.224896 Eh
Thermal correction to Enthalpy 0.225840 Eh
Thermal correction to Gibbs Free Energy 0.161919 Eh
Sum of electronic and zero-point Energies -910.348795 Eh
Sum of electronic and thermal Energies -910.332309 Eh
Sum of electronic and thermal Enthalpies -910.331364 Eh
Sum of electronic and thermal Free Energies -910.395285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6309 -1.5350 3.2386 7.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2791 -103.4313 -108.1510 -6.8172 1.9654 7.1476

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