GENERAL INFO

Title: 000291352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.180574698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3323 -0.0625 0.5103 9.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3416 -92.2058 -83.5085 -2.5438 2.2891 1.6462

JOB |

Energies

Energy Value Units
SCF Done: -683.180520882 Eh
Zero-point correction 0.180152 Eh
Thermal correction to Energy 0.193829 Eh
Thermal correction to Enthalpy 0.194773 Eh
Thermal correction to Gibbs Free Energy 0.139008 Eh
Sum of electronic and zero-point Energies -683.000369 Eh
Sum of electronic and thermal Energies -682.986692 Eh
Sum of electronic and thermal Enthalpies -682.985747 Eh
Sum of electronic and thermal Free Energies -683.041512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3348 -0.4507 -0.0951 9.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0494 -92.0815 -83.0540 3.5259 -1.8799 0.4174

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