GENERAL INFO

Title: 000090176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57529
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: -547.964292898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3765 2.6251 0.8695 7.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7831 -65.9562 -63.7441 -2.3563 0.3299 -0.4696

JOB |

Energies

Energy Value Units
SCF Done: -547.964305904 Eh
Zero-point correction 0.153853 Eh
Thermal correction to Energy 0.164559 Eh
Thermal correction to Enthalpy 0.165503 Eh
Thermal correction to Gibbs Free Energy 0.117090 Eh
Sum of electronic and zero-point Energies -547.810453 Eh
Sum of electronic and thermal Energies -547.799747 Eh
Sum of electronic and thermal Enthalpies -547.798803 Eh
Sum of electronic and thermal Free Energies -547.847216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4893 2.3720 -0.5876 7.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5036 -66.2513 -63.7459 3.0381 0.5092 0.4144

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