GENERAL INFO

Title: 000205980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124421
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: -776.130643500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0273 3.2581 1.3644 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9281 -102.4741 -107.0003 -6.7429 -7.4315 3.1121

JOB |

Energies

Energy Value Units
SCF Done: -776.130690885 Eh
Zero-point correction 0.254837 Eh
Thermal correction to Energy 0.271786 Eh
Thermal correction to Enthalpy 0.272731 Eh
Thermal correction to Gibbs Free Energy 0.208953 Eh
Sum of electronic and zero-point Energies -775.875853 Eh
Sum of electronic and thermal Energies -775.858905 Eh
Sum of electronic and thermal Enthalpies -775.857960 Eh
Sum of electronic and thermal Free Energies -775.921738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4340 2.2511 -1.9919 5.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7594 -105.7014 -105.3692 0.4732 -9.5820 -1.9586

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