GENERAL INFO

Title: 000146166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -757.128300295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5025 -1.4554 1.7608 5.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4295 -95.2704 -82.2649 -1.7823 -4.8128 1.8670

JOB |

Energies

Energy Value Units
SCF Done: -757.128291363 Eh
Zero-point correction 0.161608 Eh
Thermal correction to Energy 0.175556 Eh
Thermal correction to Enthalpy 0.176500 Eh
Thermal correction to Gibbs Free Energy 0.119624 Eh
Sum of electronic and zero-point Energies -756.966684 Eh
Sum of electronic and thermal Energies -756.952736 Eh
Sum of electronic and thermal Enthalpies -756.951791 Eh
Sum of electronic and thermal Free Energies -757.008667 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6711 -1.2345 -1.4670 5.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6818 -94.6736 -83.9274 2.2754 -5.6299 -2.9110

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