GENERAL INFO

Title: 000225178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O2
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: -890.602162138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9271 -0.3029 -0.4855 7.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2336 -116.6629 -111.6099 2.7659 -0.9492 0.3818

JOB |

Energies

Energy Value Units
SCF Done: -890.602131379 Eh
Zero-point correction 0.292950 Eh
Thermal correction to Energy 0.310720 Eh
Thermal correction to Enthalpy 0.311664 Eh
Thermal correction to Gibbs Free Energy 0.246230 Eh
Sum of electronic and zero-point Energies -890.309182 Eh
Sum of electronic and thermal Energies -890.291411 Eh
Sum of electronic and thermal Enthalpies -890.290467 Eh
Sum of electronic and thermal Free Energies -890.355901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9334 0.1863 -0.4399 7.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1758 -116.6309 -111.6126 2.7491 0.4661 0.0725

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