GENERAL INFO

Title: 000267685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5
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: -777.122915197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2844 2.2930 0.0856 2.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8386 -97.6391 -102.9095 1.3375 -3.8373 -1.9255

JOB |

Energies

Energy Value Units
SCF Done: -777.122907681 Eh
Zero-point correction 0.266697 Eh
Thermal correction to Energy 0.282254 Eh
Thermal correction to Enthalpy 0.283198 Eh
Thermal correction to Gibbs Free Energy 0.222531 Eh
Sum of electronic and zero-point Energies -776.856211 Eh
Sum of electronic and thermal Energies -776.840654 Eh
Sum of electronic and thermal Enthalpies -776.839710 Eh
Sum of electronic and thermal Free Energies -776.900377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 2.2935 0.1594 2.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9178 -97.5786 -102.9326 1.4683 -3.9030 -1.8697

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