GENERAL INFO

Title: 000101492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82639
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: -548.075061298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0519 0.2265 -1.8139 3.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1872 -76.1104 -61.8660 -5.0056 -1.6049 -0.6779

JOB |

Energies

Energy Value Units
SCF Done: -548.075065292 Eh
Zero-point correction 0.155722 Eh
Thermal correction to Energy 0.166735 Eh
Thermal correction to Enthalpy 0.167679 Eh
Thermal correction to Gibbs Free Energy 0.116595 Eh
Sum of electronic and zero-point Energies -547.919343 Eh
Sum of electronic and thermal Energies -547.908330 Eh
Sum of electronic and thermal Enthalpies -547.907386 Eh
Sum of electronic and thermal Free Energies -547.958470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0545 -0.3319 -1.7932 3.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5441 -76.3491 -62.0214 -3.8211 1.4812 0.8809

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