GENERAL INFO

Title: 000090198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -547.960860530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3167 6.0334 -0.3446 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3345 -62.8930 -64.0484 -5.6404 0.4951 0.6162

JOB |

Energies

Energy Value Units
SCF Done: -547.960857636 Eh
Zero-point correction 0.153542 Eh
Thermal correction to Energy 0.164519 Eh
Thermal correction to Enthalpy 0.165463 Eh
Thermal correction to Gibbs Free Energy 0.115462 Eh
Sum of electronic and zero-point Energies -547.807316 Eh
Sum of electronic and thermal Energies -547.796339 Eh
Sum of electronic and thermal Enthalpies -547.795395 Eh
Sum of electronic and thermal Free Energies -547.845396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8883 6.2558 0.2163 6.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8071 -64.0567 -63.9936 -6.3562 -0.3932 -0.1162

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