GENERAL INFO

Title: 000009302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6145
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: -548.067642215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5653 2.5021 1.1845 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0388 -58.7329 -61.9447 7.4246 2.0338 2.6537

JOB |

Energies

Energy Value Units
SCF Done: -548.067644106 Eh
Zero-point correction 0.155593 Eh
Thermal correction to Energy 0.166255 Eh
Thermal correction to Enthalpy 0.167199 Eh
Thermal correction to Gibbs Free Energy 0.119137 Eh
Sum of electronic and zero-point Energies -547.912051 Eh
Sum of electronic and thermal Energies -547.901389 Eh
Sum of electronic and thermal Enthalpies -547.900445 Eh
Sum of electronic and thermal Free Energies -547.948507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3679 2.7860 -0.2962 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0794 -55.6659 -63.4091 -5.6515 1.3859 -0.1191

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