GENERAL INFO

Title: 000256008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O
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: -736.824012774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2712 -3.1942 -0.0398 8.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5094 -109.1247 -91.9115 -4.1327 0.0357 -0.6067

JOB |

Energies

Energy Value Units
SCF Done: -736.824018289 Eh
Zero-point correction 0.230945 Eh
Thermal correction to Energy 0.243241 Eh
Thermal correction to Enthalpy 0.244186 Eh
Thermal correction to Gibbs Free Energy 0.192380 Eh
Sum of electronic and zero-point Energies -736.593073 Eh
Sum of electronic and thermal Energies -736.580777 Eh
Sum of electronic and thermal Enthalpies -736.579833 Eh
Sum of electronic and thermal Free Energies -736.631638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2966 -3.1279 0.0041 8.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3996 -109.2104 -91.8932 -3.4633 0.0054 0.0530

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