GENERAL INFO

Title: 000264909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167025
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: -683.199149468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8085 -1.1588 -1.5564 2.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4766 -73.8693 -89.8465 0.3378 3.3715 12.8638

JOB |

Energies

Energy Value Units
SCF Done: -683.199140408 Eh
Zero-point correction 0.178511 Eh
Thermal correction to Energy 0.192344 Eh
Thermal correction to Enthalpy 0.193288 Eh
Thermal correction to Gibbs Free Energy 0.137243 Eh
Sum of electronic and zero-point Energies -683.020629 Eh
Sum of electronic and thermal Energies -683.006797 Eh
Sum of electronic and thermal Enthalpies -683.005852 Eh
Sum of electronic and thermal Free Energies -683.061898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8895 1.8556 0.1472 2.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6495 -71.8201 -92.1067 1.9946 1.0778 11.5517

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