GENERAL INFO

Title: 000237304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5O2
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: -852.520532501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7519 8.3053 0.5025 12.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9933 -104.6322 -106.6285 5.0134 -2.2195 -5.1302

JOB |

Energies

Energy Value Units
SCF Done: -852.520447819 Eh
Zero-point correction 0.285712 Eh
Thermal correction to Energy 0.303541 Eh
Thermal correction to Enthalpy 0.304485 Eh
Thermal correction to Gibbs Free Energy 0.238369 Eh
Sum of electronic and zero-point Energies -852.234736 Eh
Sum of electronic and thermal Energies -852.216907 Eh
Sum of electronic and thermal Enthalpies -852.215963 Eh
Sum of electronic and thermal Free Energies -852.282079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0092 -10.7042 -0.7874 12.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0523 -110.9737 -106.2196 -12.1469 2.3959 -5.2602

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