GENERAL INFO

Title: 000250199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5O
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: -777.278986920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7841 0.6656 -0.3065 4.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7371 -98.4909 -100.2338 -15.0185 1.0534 -0.8414

JOB |

Energies

Energy Value Units
SCF Done: -777.278948675 Eh
Zero-point correction 0.281615 Eh
Thermal correction to Energy 0.298260 Eh
Thermal correction to Enthalpy 0.299204 Eh
Thermal correction to Gibbs Free Energy 0.234368 Eh
Sum of electronic and zero-point Energies -776.997334 Eh
Sum of electronic and thermal Energies -776.980688 Eh
Sum of electronic and thermal Enthalpies -776.979744 Eh
Sum of electronic and thermal Free Energies -777.044581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7747 -0.7929 -0.0088 4.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1380 -98.5305 -100.6948 14.6264 4.7651 -0.4505

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