GENERAL INFO

Title: 000212809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O3
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: -942.489299680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0554 1.4662 -0.9188 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5999 -107.0814 -111.2331 0.9903 1.6344 -0.3691

JOB |

Energies

Energy Value Units
SCF Done: -942.489274120 Eh
Zero-point correction 0.254779 Eh
Thermal correction to Energy 0.273332 Eh
Thermal correction to Enthalpy 0.274276 Eh
Thermal correction to Gibbs Free Energy 0.207715 Eh
Sum of electronic and zero-point Energies -942.234495 Eh
Sum of electronic and thermal Energies -942.215942 Eh
Sum of electronic and thermal Enthalpies -942.214998 Eh
Sum of electronic and thermal Free Energies -942.281560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0502 -1.5170 -0.8327 1.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3449 -107.0671 -111.2614 2.1785 -1.6844 0.3484

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