GENERAL INFO

Title: 000124301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -834.543210446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4902 1.3210 -1.0528 1.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6974 -98.2650 -105.4081 -3.0197 1.8044 -15.3384

JOB |

Energies

Energy Value Units
SCF Done: -834.543190373 Eh
Zero-point correction 0.198185 Eh
Thermal correction to Energy 0.213172 Eh
Thermal correction to Enthalpy 0.214116 Eh
Thermal correction to Gibbs Free Energy 0.153973 Eh
Sum of electronic and zero-point Energies -834.345006 Eh
Sum of electronic and thermal Energies -834.330018 Eh
Sum of electronic and thermal Enthalpies -834.329074 Eh
Sum of electronic and thermal Free Energies -834.389217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4926 1.6832 -0.1311 1.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6106 -86.3953 -117.4099 -3.5426 0.1947 -2.3578

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