GENERAL INFO

Title: 000260502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159461
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: -683.282654348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1770 0.0996 -0.3795 2.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7055 -83.8320 -85.3942 -7.5260 -9.9053 -9.0806

JOB |

Energies

Energy Value Units
SCF Done: -683.282642101 Eh
Zero-point correction 0.181223 Eh
Thermal correction to Energy 0.194822 Eh
Thermal correction to Enthalpy 0.195766 Eh
Thermal correction to Gibbs Free Energy 0.139785 Eh
Sum of electronic and zero-point Energies -683.101419 Eh
Sum of electronic and thermal Energies -683.087820 Eh
Sum of electronic and thermal Enthalpies -683.086876 Eh
Sum of electronic and thermal Free Energies -683.142857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1638 0.1852 -0.4208 2.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1996 -83.5890 -85.7122 -6.5297 -10.4308 -9.1587

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