GENERAL INFO

Title: 000129136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 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: -888.365065630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6281 4.8169 -1.6113 10.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8543 -95.9756 -104.3254 34.0931 -7.4205 -2.9937

JOB |

Energies

Energy Value Units
SCF Done: -888.365043830 Eh
Zero-point correction 0.259590 Eh
Thermal correction to Energy 0.278113 Eh
Thermal correction to Enthalpy 0.279057 Eh
Thermal correction to Gibbs Free Energy 0.210809 Eh
Sum of electronic and zero-point Energies -888.105454 Eh
Sum of electronic and thermal Energies -888.086931 Eh
Sum of electronic and thermal Enthalpies -888.085986 Eh
Sum of electronic and thermal Free Energies -888.154235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6987 4.6457 1.6905 10.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0268 -96.0500 -103.6976 -34.5985 -8.5157 3.9777

Report data Creative Commons License
This HTML file Creative Commons License