GENERAL INFO

Title: 000236642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O
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: -698.845175717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1538 -6.8714 3.0913 13.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0050 -78.4097 -90.3065 15.7928 -3.7685 -0.0534

JOB |

Energies

Energy Value Units
SCF Done: -698.845171109 Eh
Zero-point correction 0.223117 Eh
Thermal correction to Energy 0.238050 Eh
Thermal correction to Enthalpy 0.238994 Eh
Thermal correction to Gibbs Free Energy 0.179965 Eh
Sum of electronic and zero-point Energies -698.622054 Eh
Sum of electronic and thermal Energies -698.607121 Eh
Sum of electronic and thermal Enthalpies -698.606177 Eh
Sum of electronic and thermal Free Energies -698.665206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2048 6.5789 -3.5149 13.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2153 -79.1903 -90.2934 -17.2905 5.4085 -0.5169

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