GENERAL INFO

Title: 000225837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3
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: -722.479927054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9602 -4.0550 1.1478 8.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3266 -85.5072 -88.6131 5.8137 -2.1985 -0.9065

JOB |

Energies

Energy Value Units
SCF Done: -722.479916383 Eh
Zero-point correction 0.209586 Eh
Thermal correction to Energy 0.224062 Eh
Thermal correction to Enthalpy 0.225006 Eh
Thermal correction to Gibbs Free Energy 0.166483 Eh
Sum of electronic and zero-point Energies -722.270330 Eh
Sum of electronic and thermal Energies -722.255854 Eh
Sum of electronic and thermal Enthalpies -722.254910 Eh
Sum of electronic and thermal Free Energies -722.313434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9801 4.1816 -0.0024 8.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9465 -85.3325 -88.8490 -5.8045 -0.1633 -0.0836

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