GENERAL INFO

Title: 000280743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176385
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: -683.286921908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9262 3.3395 1.3092 12.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2307 -81.2211 -77.9063 -5.6825 -8.9927 -1.0821

JOB |

Energies

Energy Value Units
SCF Done: -683.286859657 Eh
Zero-point correction 0.181305 Eh
Thermal correction to Energy 0.194683 Eh
Thermal correction to Enthalpy 0.195628 Eh
Thermal correction to Gibbs Free Energy 0.141493 Eh
Sum of electronic and zero-point Energies -683.105554 Eh
Sum of electronic and thermal Energies -683.092176 Eh
Sum of electronic and thermal Enthalpies -683.091232 Eh
Sum of electronic and thermal Free Energies -683.145367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9962 3.1941 -0.9958 12.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3173 -81.1037 -79.2708 3.6127 -10.6263 1.5974

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