GENERAL INFO

Title: 000065165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 1
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: -736.911328412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3612 0.6222 0.9234 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6280 -91.9054 -96.7033 9.2870 -5.0684 2.0176

JOB |

Energies

Energy Value Units
SCF Done: -736.911284265 Eh
Zero-point correction 0.232089 Eh
Thermal correction to Energy 0.245637 Eh
Thermal correction to Enthalpy 0.246581 Eh
Thermal correction to Gibbs Free Energy 0.190989 Eh
Sum of electronic and zero-point Energies -736.679195 Eh
Sum of electronic and thermal Energies -736.665648 Eh
Sum of electronic and thermal Enthalpies -736.664703 Eh
Sum of electronic and thermal Free Energies -736.720296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2647 -0.4085 1.2330 2.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1779 -94.3640 -94.8146 10.2207 2.6239 -2.3391

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