GENERAL INFO

Title: 000247728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149762
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: -683.293082267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3099 -1.8870 -3.4717 5.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1517 -72.3380 -87.2210 2.2309 -11.1015 -0.5893

JOB |

Energies

Energy Value Units
SCF Done: -683.293089641 Eh
Zero-point correction 0.181777 Eh
Thermal correction to Energy 0.195420 Eh
Thermal correction to Enthalpy 0.196365 Eh
Thermal correction to Gibbs Free Energy 0.139488 Eh
Sum of electronic and zero-point Energies -683.111312 Eh
Sum of electronic and thermal Energies -683.097669 Eh
Sum of electronic and thermal Enthalpies -683.096725 Eh
Sum of electronic and thermal Free Energies -683.153602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3454 -1.7784 -3.4848 5.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5756 -72.4769 -87.2136 2.5769 -10.9467 -0.9108

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