GENERAL INFO

Title: 000258836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160708
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: -683.215581525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9132 3.5453 0.9534 6.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4553 -85.2257 -82.2409 13.3729 -19.7468 4.6472

JOB |

Energies

Energy Value Units
SCF Done: -683.215576687 Eh
Zero-point correction 0.178820 Eh
Thermal correction to Energy 0.191744 Eh
Thermal correction to Enthalpy 0.192688 Eh
Thermal correction to Gibbs Free Energy 0.136996 Eh
Sum of electronic and zero-point Energies -683.036756 Eh
Sum of electronic and thermal Energies -683.023832 Eh
Sum of electronic and thermal Enthalpies -683.022888 Eh
Sum of electronic and thermal Free Energies -683.078580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9212 -1.6069 3.2867 6.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0217 -87.3639 -80.4700 22.4687 3.3203 3.5006

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