GENERAL INFO

Title: 000257079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162081
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: -777.272304315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9788 2.9102 -0.5315 4.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4244 -103.1481 -96.9737 2.1650 -1.4002 -2.3328

JOB |

Energies

Energy Value Units
SCF Done: -777.272316572 Eh
Zero-point correction 0.276997 Eh
Thermal correction to Energy 0.295694 Eh
Thermal correction to Enthalpy 0.296639 Eh
Thermal correction to Gibbs Free Energy 0.226223 Eh
Sum of electronic and zero-point Energies -776.995319 Eh
Sum of electronic and thermal Energies -776.976622 Eh
Sum of electronic and thermal Enthalpies -776.975678 Eh
Sum of electronic and thermal Free Energies -777.046093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0043 -2.5812 -1.3734 4.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3689 -99.0632 -101.9172 -3.2267 -0.6449 -4.1281

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