GENERAL INFO

Title: 000239972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5
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: -702.208018101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3136 -4.3962 -0.4709 4.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0593 -98.6747 -97.5484 10.5956 0.1912 -0.4315

JOB |

Energies

Energy Value Units
SCF Done: -702.208010114 Eh
Zero-point correction 0.275777 Eh
Thermal correction to Energy 0.291871 Eh
Thermal correction to Enthalpy 0.292815 Eh
Thermal correction to Gibbs Free Energy 0.230221 Eh
Sum of electronic and zero-point Energies -701.932233 Eh
Sum of electronic and thermal Energies -701.916139 Eh
Sum of electronic and thermal Enthalpies -701.915195 Eh
Sum of electronic and thermal Free Energies -701.977789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6467 4.2465 0.7302 4.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1657 -98.0644 -97.5443 -12.0504 -1.6998 -0.1015

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