GENERAL INFO

Title: 000117765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -719.433574849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6478 -3.0429 0.4581 4.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5235 -78.5606 -71.4363 13.6907 -4.2666 6.6182

JOB |

Energies

Energy Value Units
SCF Done: -719.433594543 Eh
Zero-point correction 0.172601 Eh
Thermal correction to Energy 0.186432 Eh
Thermal correction to Enthalpy 0.187377 Eh
Thermal correction to Gibbs Free Energy 0.130125 Eh
Sum of electronic and zero-point Energies -719.260994 Eh
Sum of electronic and thermal Energies -719.247162 Eh
Sum of electronic and thermal Enthalpies -719.246218 Eh
Sum of electronic and thermal Free Energies -719.303470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6801 0.1097 0.9285 4.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2973 -66.0933 -69.4719 -1.2430 0.1222 -1.7795

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