GENERAL INFO

Title: 000279105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2
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: -663.416496740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1157 2.0500 -1.1934 7.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8640 -81.8303 -77.9356 1.2482 -5.3722 0.9834

JOB |

Energies

Energy Value Units
SCF Done: -663.416506814 Eh
Zero-point correction 0.193663 Eh
Thermal correction to Energy 0.207326 Eh
Thermal correction to Enthalpy 0.208270 Eh
Thermal correction to Gibbs Free Energy 0.151901 Eh
Sum of electronic and zero-point Energies -663.222844 Eh
Sum of electronic and thermal Energies -663.209181 Eh
Sum of electronic and thermal Enthalpies -663.208237 Eh
Sum of electronic and thermal Free Energies -663.264606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1075 -2.3947 -0.0916 7.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9195 -81.7664 -78.2595 3.7144 4.0528 1.1935

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