GENERAL INFO

Title: 000225220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O3
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: -926.521943999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7541 -3.0585 -0.5534 6.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0907 -117.8875 -100.5807 -12.2529 -8.8417 3.2502

JOB |

Energies

Energy Value Units
SCF Done: -926.521955762 Eh
Zero-point correction 0.266757 Eh
Thermal correction to Energy 0.285676 Eh
Thermal correction to Enthalpy 0.286620 Eh
Thermal correction to Gibbs Free Energy 0.218769 Eh
Sum of electronic and zero-point Energies -926.255198 Eh
Sum of electronic and thermal Energies -926.236280 Eh
Sum of electronic and thermal Enthalpies -926.235336 Eh
Sum of electronic and thermal Free Energies -926.303186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6947 -3.2158 -0.0091 6.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5996 -115.0643 -102.2896 14.3251 -5.5978 -5.7330

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