GENERAL INFO

Title: 000247912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O4
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: -834.492866237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4970 -7.4222 -1.2630 7.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8915 -87.1839 -103.1833 -18.1165 6.5232 0.4126

JOB |

Energies

Energy Value Units
SCF Done: -834.492843236 Eh
Zero-point correction 0.198453 Eh
Thermal correction to Energy 0.213323 Eh
Thermal correction to Enthalpy 0.214267 Eh
Thermal correction to Gibbs Free Energy 0.153588 Eh
Sum of electronic and zero-point Energies -834.294390 Eh
Sum of electronic and thermal Energies -834.279521 Eh
Sum of electronic and thermal Enthalpies -834.278576 Eh
Sum of electronic and thermal Free Energies -834.339255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2769 7.3747 1.8287 7.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7228 -87.4067 -102.9471 19.7497 -4.8425 1.0947

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