GENERAL INFO

Title: 000096419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 4
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: -681.173937018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4423 2.6255 -0.0005 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0280 -73.9697 -78.3429 -2.4359 -8.9278 -1.2582

JOB |

Energies

Energy Value Units
SCF Done: -681.173918102 Eh
Zero-point correction 0.153804 Eh
Thermal correction to Energy 0.165779 Eh
Thermal correction to Enthalpy 0.166723 Eh
Thermal correction to Gibbs Free Energy 0.113430 Eh
Sum of electronic and zero-point Energies -681.020114 Eh
Sum of electronic and thermal Energies -681.008139 Eh
Sum of electronic and thermal Enthalpies -681.007195 Eh
Sum of electronic and thermal Free Energies -681.060489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4389 -2.5415 0.6760 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6462 -73.6823 -78.8144 0.3406 9.1198 0.0364

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