GENERAL INFO

Title: 000050098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33053
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: -754.879147722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8854 8.4500 -0.0015 8.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2017 -73.8231 -88.0041 -5.6510 -0.0201 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -754.879148802 Eh
Zero-point correction 0.130346 Eh
Thermal correction to Energy 0.141984 Eh
Thermal correction to Enthalpy 0.142928 Eh
Thermal correction to Gibbs Free Energy 0.092419 Eh
Sum of electronic and zero-point Energies -754.748802 Eh
Sum of electronic and thermal Energies -754.737165 Eh
Sum of electronic and thermal Enthalpies -754.736221 Eh
Sum of electronic and thermal Free Energies -754.786730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8958 8.4489 0.0012 8.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2244 -73.6169 -88.0041 5.6816 -0.0242 -0.0034

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