GENERAL INFO

Title: 000074773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -832.333631472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4627 -1.4220 1.3751 3.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0505 -102.6037 -90.7996 -19.4860 -4.9200 -0.8786

JOB |

Energies

Energy Value Units
SCF Done: -832.333625901 Eh
Zero-point correction 0.167333 Eh
Thermal correction to Energy 0.182270 Eh
Thermal correction to Enthalpy 0.183214 Eh
Thermal correction to Gibbs Free Energy 0.123464 Eh
Sum of electronic and zero-point Energies -832.166293 Eh
Sum of electronic and thermal Energies -832.151356 Eh
Sum of electronic and thermal Enthalpies -832.150412 Eh
Sum of electronic and thermal Free Energies -832.210162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4929 -1.3997 1.3209 3.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1623 -102.6388 -91.0534 -19.6176 -4.4034 -1.0766

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