GENERAL INFO

Title: 000025619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -756.249350698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0869 -2.9143 0.0632 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2884 -88.2902 -78.7853 0.3578 -24.8108 0.1650

JOB |

Energies

Energy Value Units
SCF Done: -756.249350005 Eh
Zero-point correction 0.154855 Eh
Thermal correction to Energy 0.169965 Eh
Thermal correction to Enthalpy 0.170909 Eh
Thermal correction to Gibbs Free Energy 0.106979 Eh
Sum of electronic and zero-point Energies -756.094495 Eh
Sum of electronic and thermal Energies -756.079385 Eh
Sum of electronic and thermal Enthalpies -756.078441 Eh
Sum of electronic and thermal Free Energies -756.142371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 2.9121 -0.1134 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4199 -89.1337 -77.6613 0.0435 24.7542 0.2154

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