GENERAL INFO

Title: 000027075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -870.269119004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1017 -0.9195 1.0206 7.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9711 -98.6643 -99.6273 -22.6464 4.5280 -4.7499

JOB |

Energies

Energy Value Units
SCF Done: -870.269116688 Eh
Zero-point correction 0.169423 Eh
Thermal correction to Energy 0.185220 Eh
Thermal correction to Enthalpy 0.186164 Eh
Thermal correction to Gibbs Free Energy 0.124261 Eh
Sum of electronic and zero-point Energies -870.099694 Eh
Sum of electronic and thermal Energies -870.083897 Eh
Sum of electronic and thermal Enthalpies -870.082952 Eh
Sum of electronic and thermal Free Energies -870.144856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1101 -0.9873 0.8898 7.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5737 -99.4157 -99.1609 -22.0598 5.4147 -5.2237

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