GENERAL INFO

Title: 000272545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171154
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: -683.219211392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7757 -1.0657 -1.7328 3.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9326 -76.9334 -75.3615 0.8866 -11.2543 -9.1503

JOB |

Energies

Energy Value Units
SCF Done: -683.219189225 Eh
Zero-point correction 0.182407 Eh
Thermal correction to Energy 0.194854 Eh
Thermal correction to Enthalpy 0.195798 Eh
Thermal correction to Gibbs Free Energy 0.143733 Eh
Sum of electronic and zero-point Energies -683.036782 Eh
Sum of electronic and thermal Energies -683.024335 Eh
Sum of electronic and thermal Enthalpies -683.023391 Eh
Sum of electronic and thermal Free Energies -683.075456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7674 -0.2552 -2.0309 3.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9110 -67.0733 -85.1259 7.9296 7.9346 2.2432

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