GENERAL INFO

Title: 000190089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -833.177600410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1696 5.1578 0.1008 8.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4603 -92.2635 -103.8222 -7.2036 1.9615 -2.0776

JOB |

Energies

Energy Value Units
SCF Done: -833.177629838 Eh
Zero-point correction 0.174112 Eh
Thermal correction to Energy 0.188314 Eh
Thermal correction to Enthalpy 0.189259 Eh
Thermal correction to Gibbs Free Energy 0.132547 Eh
Sum of electronic and zero-point Energies -833.003517 Eh
Sum of electronic and thermal Energies -832.989315 Eh
Sum of electronic and thermal Enthalpies -832.988371 Eh
Sum of electronic and thermal Free Energies -833.045082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9160 5.4479 0.0303 8.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7699 -93.0585 -103.4249 6.5633 2.7285 2.7289

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