GENERAL INFO

Title: 000116929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108718
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: -755.036568777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7992 -1.9775 -0.0259 6.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2182 -74.6687 -80.8663 -6.8191 0.7745 -0.8943

JOB |

Energies

Energy Value Units
SCF Done: -755.036588069 Eh
Zero-point correction 0.135015 Eh
Thermal correction to Energy 0.146835 Eh
Thermal correction to Enthalpy 0.147779 Eh
Thermal correction to Gibbs Free Energy 0.096816 Eh
Sum of electronic and zero-point Energies -754.901573 Eh
Sum of electronic and thermal Energies -754.889753 Eh
Sum of electronic and thermal Enthalpies -754.888809 Eh
Sum of electronic and thermal Free Energies -754.939772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8163 1.9267 0.0053 6.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9887 -74.6218 -81.0017 -7.1362 0.0318 0.0001

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