GENERAL INFO

Title: 000072211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -887.159583470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5265 -10.0017 1.5447 12.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6285 -97.6711 -104.9501 23.3915 16.0895 -2.4460

JOB |

Energies

Energy Value Units
SCF Done: -887.159580890 Eh
Zero-point correction 0.238008 Eh
Thermal correction to Energy 0.255011 Eh
Thermal correction to Enthalpy 0.255955 Eh
Thermal correction to Gibbs Free Energy 0.190389 Eh
Sum of electronic and zero-point Energies -886.921573 Eh
Sum of electronic and thermal Energies -886.904570 Eh
Sum of electronic and thermal Enthalpies -886.903625 Eh
Sum of electronic and thermal Free Energies -886.969192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2943 9.9557 -2.5078 12.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5125 -101.1337 -104.5554 -28.2523 -13.2034 -3.1665

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