GENERAL INFO

Title: 000241885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3
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: -739.839543094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0735 -0.3044 0.2984 0.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1348 -94.7541 -88.3331 -11.3678 3.2561 -0.8337

JOB |

Energies

Energy Value Units
SCF Done: -739.839536989 Eh
Zero-point correction 0.223427 Eh
Thermal correction to Energy 0.238149 Eh
Thermal correction to Enthalpy 0.239093 Eh
Thermal correction to Gibbs Free Energy 0.179300 Eh
Sum of electronic and zero-point Energies -739.616110 Eh
Sum of electronic and thermal Energies -739.601388 Eh
Sum of electronic and thermal Enthalpies -739.600444 Eh
Sum of electronic and thermal Free Energies -739.660237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0802 0.3007 0.3005 0.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6098 -95.2754 -88.2718 -11.2335 -3.3793 0.7523

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