GENERAL INFO

Title: 000205981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O
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: -776.136368480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0220 1.0650 -0.6386 3.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5502 -108.5572 -102.5355 2.3586 -2.2386 3.9824

JOB |

Energies

Energy Value Units
SCF Done: -776.136425865 Eh
Zero-point correction 0.254916 Eh
Thermal correction to Energy 0.271973 Eh
Thermal correction to Enthalpy 0.272917 Eh
Thermal correction to Gibbs Free Energy 0.208295 Eh
Sum of electronic and zero-point Energies -775.881510 Eh
Sum of electronic and thermal Energies -775.864453 Eh
Sum of electronic and thermal Enthalpies -775.863508 Eh
Sum of electronic and thermal Free Energies -775.928131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2059 0.3993 0.4852 3.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4128 -107.0974 -101.0637 -10.3608 -1.1037 -2.0300

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