GENERAL INFO

Title: 000000833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -625.629476674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1354 0.3180 -5.1199 5.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1828 -66.7230 -74.4342 3.3496 -10.6388 -4.8558

JOB |

Energies

Energy Value Units
SCF Done: -625.629489875 Eh
Zero-point correction 0.204089 Eh
Thermal correction to Energy 0.218429 Eh
Thermal correction to Enthalpy 0.219373 Eh
Thermal correction to Gibbs Free Energy 0.160278 Eh
Sum of electronic and zero-point Energies -625.425401 Eh
Sum of electronic and thermal Energies -625.411061 Eh
Sum of electronic and thermal Enthalpies -625.410117 Eh
Sum of electronic and thermal Free Energies -625.469212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 0.7176 -5.0811 5.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5402 -66.2289 -75.3554 4.1372 -10.7327 -4.0581

Report data Creative Commons License
This HTML file Creative Commons License