GENERAL INFO

Title: 000174607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107329
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: -663.388028843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7616 -1.1876 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1356 -88.8370 -79.3784 3.3326 -3.9902 -5.0722

JOB |

Energies

Energy Value Units
SCF Done: -663.388034466 Eh
Zero-point correction 0.193351 Eh
Thermal correction to Energy 0.206047 Eh
Thermal correction to Enthalpy 0.206991 Eh
Thermal correction to Gibbs Free Energy 0.152994 Eh
Sum of electronic and zero-point Energies -663.194684 Eh
Sum of electronic and thermal Energies -663.181988 Eh
Sum of electronic and thermal Enthalpies -663.181044 Eh
Sum of electronic and thermal Free Energies -663.235040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.7567 -1.1907 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1480 -88.9529 -79.3380 3.0293 4.0929 4.9869

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