GENERAL INFO

Title: 000235189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O3
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: -777.763864044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7377 5.9607 -1.0286 6.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3141 -81.7750 -95.0599 -20.8849 0.0794 0.5086

JOB |

Energies

Energy Value Units
SCF Done: -777.763846556 Eh
Zero-point correction 0.223849 Eh
Thermal correction to Energy 0.240770 Eh
Thermal correction to Enthalpy 0.241714 Eh
Thermal correction to Gibbs Free Energy 0.177995 Eh
Sum of electronic and zero-point Energies -777.539998 Eh
Sum of electronic and thermal Energies -777.523077 Eh
Sum of electronic and thermal Enthalpies -777.522132 Eh
Sum of electronic and thermal Free Energies -777.585852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7092 -5.9992 0.8001 6.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0927 -82.8862 -95.0159 21.0499 0.5807 0.9040

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