GENERAL INFO

Title: 000235719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O5
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: -833.485441159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5896 7.1914 -2.2329 8.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5622 -83.9417 -92.8038 14.6296 1.7327 4.4404

JOB |

Energies

Energy Value Units
SCF Done: -833.485457913 Eh
Zero-point correction 0.188629 Eh
Thermal correction to Energy 0.204174 Eh
Thermal correction to Enthalpy 0.205118 Eh
Thermal correction to Gibbs Free Energy 0.143454 Eh
Sum of electronic and zero-point Energies -833.296829 Eh
Sum of electronic and thermal Energies -833.281284 Eh
Sum of electronic and thermal Enthalpies -833.280340 Eh
Sum of electronic and thermal Free Energies -833.342004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6805 7.2375 1.8647 8.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1108 -84.2920 -93.1066 -15.1304 1.7461 -3.3207

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