GENERAL INFO

Title: 000012076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6677
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: -679.884116050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4763 -0.7792 0.1305 4.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2182 -64.0467 -75.5896 -4.1910 0.3018 -0.2292

JOB |

Energies

Energy Value Units
SCF Done: -679.884117397 Eh
Zero-point correction 0.130934 Eh
Thermal correction to Energy 0.141907 Eh
Thermal correction to Enthalpy 0.142851 Eh
Thermal correction to Gibbs Free Energy 0.093597 Eh
Sum of electronic and zero-point Energies -679.753184 Eh
Sum of electronic and thermal Energies -679.742211 Eh
Sum of electronic and thermal Enthalpies -679.741266 Eh
Sum of electronic and thermal Free Energies -679.790520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4721 0.8138 0.0046 4.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4809 -64.1381 -75.5925 -4.5005 0.0209 -0.0070

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