GENERAL INFO

Title: 000206354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124083
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: -683.316642687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0662 -5.7365 -0.0083 6.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8821 -78.0023 -75.6097 22.1329 0.0325 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -683.316643006 Eh
Zero-point correction 0.182690 Eh
Thermal correction to Energy 0.194433 Eh
Thermal correction to Enthalpy 0.195378 Eh
Thermal correction to Gibbs Free Energy 0.142891 Eh
Sum of electronic and zero-point Energies -683.133953 Eh
Sum of electronic and thermal Energies -683.122210 Eh
Sum of electronic and thermal Enthalpies -683.121265 Eh
Sum of electronic and thermal Free Energies -683.173752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0030 5.7698 -0.0013 6.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5261 -78.6970 -75.6098 21.3896 -0.0047 0.0001

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