GENERAL INFO

Title: 000072668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45742
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: -679.918000621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9263 0.5015 0.0934 2.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5047 -68.5426 -78.8195 -1.0730 0.3400 -0.1683

JOB |

Energies

Energy Value Units
SCF Done: -679.917998948 Eh
Zero-point correction 0.127177 Eh
Thermal correction to Energy 0.137710 Eh
Thermal correction to Enthalpy 0.138654 Eh
Thermal correction to Gibbs Free Energy 0.090231 Eh
Sum of electronic and zero-point Energies -679.790822 Eh
Sum of electronic and thermal Energies -679.780289 Eh
Sum of electronic and thermal Enthalpies -679.779345 Eh
Sum of electronic and thermal Free Energies -679.827768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9224 -0.5203 -0.1111 2.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4778 -68.5124 -78.8173 1.1824 -0.1765 -0.2475

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