GENERAL INFO

Title: 000101319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82796
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: -910.601953768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 5.5689 1.5757 6.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6529 -106.8188 -111.4876 13.8301 6.1872 -5.9815

JOB |

Energies

Energy Value Units
SCF Done: -910.601954463 Eh
Zero-point correction 0.209764 Eh
Thermal correction to Energy 0.225311 Eh
Thermal correction to Enthalpy 0.226255 Eh
Thermal correction to Gibbs Free Energy 0.165911 Eh
Sum of electronic and zero-point Energies -910.392190 Eh
Sum of electronic and thermal Energies -910.376643 Eh
Sum of electronic and thermal Enthalpies -910.375699 Eh
Sum of electronic and thermal Free Energies -910.436044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3774 5.5240 -1.5963 6.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1120 -105.3487 -111.4436 -13.7222 6.4038 5.5598

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