GENERAL INFO

Title: 000234506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138136
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: -776.150304216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6665 0.5140 1.4403 3.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8051 -103.9359 -101.4544 7.2535 -0.0391 0.6331

JOB |

Energies

Energy Value Units
SCF Done: -776.150283420 Eh
Zero-point correction 0.260501 Eh
Thermal correction to Energy 0.275378 Eh
Thermal correction to Enthalpy 0.276322 Eh
Thermal correction to Gibbs Free Energy 0.217208 Eh
Sum of electronic and zero-point Energies -775.889782 Eh
Sum of electronic and thermal Energies -775.874905 Eh
Sum of electronic and thermal Enthalpies -775.873961 Eh
Sum of electronic and thermal Free Energies -775.933075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6732 -0.8150 1.2800 3.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9755 -103.7469 -101.8629 6.7913 0.9641 -1.1491

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