GENERAL INFO

Title: 000170965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -833.394560583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6297 -1.1784 -0.5562 5.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2263 -93.1245 -93.2888 4.8278 9.0594 11.8836

JOB |

Energies

Energy Value Units
SCF Done: -833.394582972 Eh
Zero-point correction 0.188202 Eh
Thermal correction to Energy 0.203446 Eh
Thermal correction to Enthalpy 0.204391 Eh
Thermal correction to Gibbs Free Energy 0.142062 Eh
Sum of electronic and zero-point Energies -833.206381 Eh
Sum of electronic and thermal Energies -833.191137 Eh
Sum of electronic and thermal Enthalpies -833.190192 Eh
Sum of electronic and thermal Free Energies -833.252521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6737 -0.9860 0.4775 5.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8016 -94.0299 -91.6379 -3.6470 8.5825 -12.2226

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