GENERAL INFO

Title: 000048367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30445
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: -663.462763554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5882 5.5035 -3.9178 6.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7524 -77.1122 -86.6706 -14.1009 8.7363 -0.4955

JOB |

Energies

Energy Value Units
SCF Done: -663.462746781 Eh
Zero-point correction 0.196041 Eh
Thermal correction to Energy 0.209426 Eh
Thermal correction to Enthalpy 0.210370 Eh
Thermal correction to Gibbs Free Energy 0.153535 Eh
Sum of electronic and zero-point Energies -663.266706 Eh
Sum of electronic and thermal Energies -663.253321 Eh
Sum of electronic and thermal Enthalpies -663.252377 Eh
Sum of electronic and thermal Free Energies -663.309212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 -4.2728 -5.2375 6.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1269 -78.0824 -86.3791 -11.1313 -11.3860 2.5485

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