GENERAL INFO

Title: 000229912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O5
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: -757.468440546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3504 -8.4918 1.2067 8.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9324 -87.9768 -83.1782 12.1211 -14.2717 1.9783

JOB |

Energies

Energy Value Units
SCF Done: -757.468449508 Eh
Zero-point correction 0.177594 Eh
Thermal correction to Energy 0.191787 Eh
Thermal correction to Enthalpy 0.192731 Eh
Thermal correction to Gibbs Free Energy 0.134678 Eh
Sum of electronic and zero-point Energies -757.290856 Eh
Sum of electronic and thermal Energies -757.276662 Eh
Sum of electronic and thermal Enthalpies -757.275718 Eh
Sum of electronic and thermal Free Energies -757.333771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0536 8.5186 0.1080 8.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6288 -77.3907 -82.3412 -12.5102 11.9135 -0.1738

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