GENERAL INFO

Title: 000123703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 2
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: -663.402392002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8533 5.8729 0.8079 6.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5226 -70.0943 -86.4226 -6.6013 3.6268 1.1092

JOB |

Energies

Energy Value Units
SCF Done: -663.402397440 Eh
Zero-point correction 0.195024 Eh
Thermal correction to Energy 0.208103 Eh
Thermal correction to Enthalpy 0.209047 Eh
Thermal correction to Gibbs Free Energy 0.155324 Eh
Sum of electronic and zero-point Energies -663.207373 Eh
Sum of electronic and thermal Energies -663.194295 Eh
Sum of electronic and thermal Enthalpies -663.193350 Eh
Sum of electronic and thermal Free Energies -663.247073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7601 -5.9173 0.8069 6.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5995 -70.6484 -86.2854 -6.8339 -3.9496 -1.0396

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