GENERAL INFO

Title: 000128338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66131
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: -548.003051210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1900 4.9386 0.8175 9.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7239 -64.8367 -66.4161 11.6661 2.8230 0.5367

JOB |

Energies

Energy Value Units
SCF Done: -548.003043966 Eh
Zero-point correction 0.153501 Eh
Thermal correction to Energy 0.164642 Eh
Thermal correction to Enthalpy 0.165586 Eh
Thermal correction to Gibbs Free Energy 0.116284 Eh
Sum of electronic and zero-point Energies -547.849543 Eh
Sum of electronic and thermal Energies -547.838402 Eh
Sum of electronic and thermal Enthalpies -547.837458 Eh
Sum of electronic and thermal Free Energies -547.886760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8897 5.4596 0.2870 9.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7429 -67.0616 -65.8357 -13.4073 2.7115 -1.7521

Report data Creative Commons License
This HTML file Creative Commons License