GENERAL INFO

Title: 000030448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 3
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: -683.141975796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4664 2.2567 0.0780 5.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9002 -74.0760 -83.4332 2.5171 -1.2136 0.8814

JOB |

Energies

Energy Value Units
SCF Done: -683.141975646 Eh
Zero-point correction 0.181854 Eh
Thermal correction to Energy 0.193845 Eh
Thermal correction to Enthalpy 0.194789 Eh
Thermal correction to Gibbs Free Energy 0.143529 Eh
Sum of electronic and zero-point Energies -682.960121 Eh
Sum of electronic and thermal Energies -682.948131 Eh
Sum of electronic and thermal Enthalpies -682.947187 Eh
Sum of electronic and thermal Free Energies -682.998447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4777 2.2304 0.0323 5.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8080 -74.0116 -83.4414 2.5254 -1.2068 0.7681

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