GENERAL INFO

Title: 000194341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 3
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: -624.343646808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5875 -3.0191 -0.9114 4.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2799 -57.2531 -77.2214 7.0659 3.6718 -2.3543

JOB |

Energies

Energy Value Units
SCF Done: -624.343647032 Eh
Zero-point correction 0.179918 Eh
Thermal correction to Energy 0.192894 Eh
Thermal correction to Enthalpy 0.193839 Eh
Thermal correction to Gibbs Free Energy 0.139272 Eh
Sum of electronic and zero-point Energies -624.163729 Eh
Sum of electronic and thermal Energies -624.150753 Eh
Sum of electronic and thermal Enthalpies -624.149808 Eh
Sum of electronic and thermal Free Energies -624.204375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0163 3.6066 0.8427 4.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6719 -54.9928 -77.3658 -5.4463 -3.6911 -1.9988

Report data Creative Commons License
This HTML file Creative Commons License