GENERAL INFO

Title: 000173747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 1
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: -471.739192648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5367 -0.1196 -0.0331 1.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0785 -60.0977 -62.2555 -19.4206 0.0517 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -471.739204616 Eh
Zero-point correction 0.129742 Eh
Thermal correction to Energy 0.137904 Eh
Thermal correction to Enthalpy 0.138848 Eh
Thermal correction to Gibbs Free Energy 0.097126 Eh
Sum of electronic and zero-point Energies -471.609463 Eh
Sum of electronic and thermal Energies -471.601301 Eh
Sum of electronic and thermal Enthalpies -471.600357 Eh
Sum of electronic and thermal Free Energies -471.642079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5410 -0.0415 -0.0330 1.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1102 -62.0166 -62.2556 -18.2706 0.0558 0.0172

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