GENERAL INFO

Title: 000042622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -795.141228168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4069 1.6337 1.5414 9.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3935 -91.1464 -95.1713 3.9168 -10.6930 0.1433

JOB |

Energies

Energy Value Units
SCF Done: -795.141265239 Eh
Zero-point correction 0.165757 Eh
Thermal correction to Energy 0.180949 Eh
Thermal correction to Enthalpy 0.181893 Eh
Thermal correction to Gibbs Free Energy 0.121774 Eh
Sum of electronic and zero-point Energies -794.975508 Eh
Sum of electronic and thermal Energies -794.960316 Eh
Sum of electronic and thermal Enthalpies -794.959372 Eh
Sum of electronic and thermal Free Energies -795.019491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5097 1.5152 0.9006 9.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9965 -92.1909 -92.7360 9.1326 5.2312 -2.6566

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