GENERAL INFO

Title: 000155400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96082
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: -625.626524209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1680 -0.0372 0.7157 6.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9010 -72.3256 -78.3963 -3.6004 -7.4587 -9.6771

JOB |

Energies

Energy Value Units
SCF Done: -625.626525363 Eh
Zero-point correction 0.204941 Eh
Thermal correction to Energy 0.218735 Eh
Thermal correction to Enthalpy 0.219679 Eh
Thermal correction to Gibbs Free Energy 0.162987 Eh
Sum of electronic and zero-point Energies -625.421584 Eh
Sum of electronic and thermal Energies -625.407790 Eh
Sum of electronic and thermal Enthalpies -625.406846 Eh
Sum of electronic and thermal Free Energies -625.463539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1195 -1.0463 -0.1305 6.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6303 -80.9634 -68.8493 -9.1441 3.7803 7.3435

Report data Creative Commons License
This HTML file Creative Commons License