GENERAL INFO

Title: 000280929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176228
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: -663.415811430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5744 5.3220 -0.8536 6.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6728 -73.9740 -82.4646 -10.1124 8.5479 3.6494

JOB |

Energies

Energy Value Units
SCF Done: -663.415831697 Eh
Zero-point correction 0.194378 Eh
Thermal correction to Energy 0.207938 Eh
Thermal correction to Enthalpy 0.208882 Eh
Thermal correction to Gibbs Free Energy 0.152649 Eh
Sum of electronic and zero-point Energies -663.221453 Eh
Sum of electronic and thermal Energies -663.207894 Eh
Sum of electronic and thermal Enthalpies -663.206949 Eh
Sum of electronic and thermal Free Energies -663.263183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5148 -4.8663 2.4061 6.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3400 -73.1327 -84.0381 6.7574 -10.9542 0.9846

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