GENERAL INFO

Title: 000016465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5
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: -623.689072159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4642 -3.9380 3.8019 5.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0154 -76.3547 -77.9875 -10.5211 3.3730 4.4845

JOB |

Energies

Energy Value Units
SCF Done: -623.688997109 Eh
Zero-point correction 0.218517 Eh
Thermal correction to Energy 0.232683 Eh
Thermal correction to Enthalpy 0.233627 Eh
Thermal correction to Gibbs Free Energy 0.177369 Eh
Sum of electronic and zero-point Energies -623.470480 Eh
Sum of electronic and thermal Energies -623.456314 Eh
Sum of electronic and thermal Enthalpies -623.455370 Eh
Sum of electronic and thermal Free Energies -623.511628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4553 -4.1713 3.5454 5.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8079 -74.6168 -77.3417 -9.9001 1.8596 3.1601

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