GENERAL INFO

Title: 000273261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O5
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: -719.437055435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2196 0.0347 -3.9081 4.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8940 -66.4236 -79.9222 -10.7318 -1.1947 -1.5677

JOB |

Energies

Energy Value Units
SCF Done: -719.437060866 Eh
Zero-point correction 0.172182 Eh
Thermal correction to Energy 0.186821 Eh
Thermal correction to Enthalpy 0.187765 Eh
Thermal correction to Gibbs Free Energy 0.125712 Eh
Sum of electronic and zero-point Energies -719.264879 Eh
Sum of electronic and thermal Energies -719.250240 Eh
Sum of electronic and thermal Enthalpies -719.249295 Eh
Sum of electronic and thermal Free Energies -719.311349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1392 0.2575 -3.9241 4.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6422 -65.6414 -80.1095 -10.0892 -1.7359 -0.5368

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