GENERAL INFO

Title: 000095795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -679.867962136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7297 0.7251 0.2126 5.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0256 -66.0738 -78.6695 6.4423 -1.6663 -4.6689

JOB |

Energies

Energy Value Units
SCF Done: -679.867960424 Eh
Zero-point correction 0.130346 Eh
Thermal correction to Energy 0.141441 Eh
Thermal correction to Enthalpy 0.142385 Eh
Thermal correction to Gibbs Free Energy 0.093111 Eh
Sum of electronic and zero-point Energies -679.737615 Eh
Sum of electronic and thermal Energies -679.726519 Eh
Sum of electronic and thermal Enthalpies -679.725575 Eh
Sum of electronic and thermal Free Energies -679.774850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4450 1.8083 -0.6956 5.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7549 -63.0520 -79.1832 -6.1212 -0.3478 3.9205

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