GENERAL INFO

Title: 000070552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 7
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: -904.016819178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5554 2.9336 0.0341 4.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0039 -115.8480 -87.1518 -2.0213 0.1060 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -904.016817899 Eh
Zero-point correction 0.117725 Eh
Thermal correction to Energy 0.130315 Eh
Thermal correction to Enthalpy 0.131259 Eh
Thermal correction to Gibbs Free Energy 0.077823 Eh
Sum of electronic and zero-point Energies -903.899093 Eh
Sum of electronic and thermal Energies -903.886503 Eh
Sum of electronic and thermal Enthalpies -903.885559 Eh
Sum of electronic and thermal Free Energies -903.938995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4334 3.0757 0.0021 4.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1625 -115.6991 -87.1490 -3.0571 -0.0364 -0.0065

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