GENERAL INFO

Title: 000087278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57023
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: -548.085143003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7146 -1.2364 0.5294 1.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8613 -67.5942 -63.0887 6.0623 -0.5459 -1.4800

JOB |

Energies

Energy Value Units
SCF Done: -548.085141001 Eh
Zero-point correction 0.155180 Eh
Thermal correction to Energy 0.166060 Eh
Thermal correction to Enthalpy 0.167004 Eh
Thermal correction to Gibbs Free Energy 0.118000 Eh
Sum of electronic and zero-point Energies -547.929961 Eh
Sum of electronic and thermal Energies -547.919081 Eh
Sum of electronic and thermal Enthalpies -547.918137 Eh
Sum of electronic and thermal Free Energies -547.967141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7555 -1.2181 0.5148 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4164 -67.9361 -63.1314 6.2229 -0.4538 -1.5833

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