GENERAL INFO

Title: 000066367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -872.466817745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4775 -0.3540 -0.1303 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4904 -102.9149 -105.9941 -34.0700 -0.2373 0.9065

JOB |

Energies

Energy Value Units
SCF Done: -872.466814447 Eh
Zero-point correction 0.201429 Eh
Thermal correction to Energy 0.217088 Eh
Thermal correction to Enthalpy 0.218032 Eh
Thermal correction to Gibbs Free Energy 0.156097 Eh
Sum of electronic and zero-point Energies -872.265386 Eh
Sum of electronic and thermal Energies -872.249727 Eh
Sum of electronic and thermal Enthalpies -872.248783 Eh
Sum of electronic and thermal Free Energies -872.310718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4754 -0.4055 -0.0120 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0444 -102.2370 -106.0155 34.1636 -0.0221 -0.0013

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