GENERAL INFO

Title: 000011872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 5
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: -754.909924679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6924 -5.3999 0.0284 5.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2172 -75.4920 -78.1847 -2.8308 -0.0055 0.3001

JOB |

Energies

Energy Value Units
SCF Done: -754.909935232 Eh
Zero-point correction 0.131273 Eh
Thermal correction to Energy 0.141930 Eh
Thermal correction to Enthalpy 0.142875 Eh
Thermal correction to Gibbs Free Energy 0.094367 Eh
Sum of electronic and zero-point Energies -754.778662 Eh
Sum of electronic and thermal Energies -754.768005 Eh
Sum of electronic and thermal Enthalpies -754.767061 Eh
Sum of electronic and thermal Free Energies -754.815569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5180 5.4511 0.0646 5.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9986 -75.6478 -78.1769 3.7573 0.0342 0.1886

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