GENERAL INFO

Title: 000297617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189036
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: -683.206202171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6134 -0.2947 -1.2546 2.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6112 -84.5200 -79.2838 5.8190 -3.6481 3.2262

JOB |

Energies

Energy Value Units
SCF Done: -683.206188960 Eh
Zero-point correction 0.180500 Eh
Thermal correction to Energy 0.192947 Eh
Thermal correction to Enthalpy 0.193891 Eh
Thermal correction to Gibbs Free Energy 0.138799 Eh
Sum of electronic and zero-point Energies -683.025689 Eh
Sum of electronic and thermal Energies -683.013242 Eh
Sum of electronic and thermal Enthalpies -683.012298 Eh
Sum of electronic and thermal Free Energies -683.067390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5936 -0.3686 1.2764 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4212 -84.1218 -78.8681 -7.1224 -3.1217 -2.8365

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