GENERAL INFO

Title: 000228041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142668
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: -777.142179427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0137 0.4589 0.1436 1.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7659 -90.0598 -111.4442 -4.4145 2.5376 2.8779

JOB |

Energies

Energy Value Units
SCF Done: -777.142201765 Eh
Zero-point correction 0.263560 Eh
Thermal correction to Energy 0.280307 Eh
Thermal correction to Enthalpy 0.281251 Eh
Thermal correction to Gibbs Free Energy 0.217750 Eh
Sum of electronic and zero-point Energies -776.878641 Eh
Sum of electronic and thermal Energies -776.861894 Eh
Sum of electronic and thermal Enthalpies -776.860950 Eh
Sum of electronic and thermal Free Energies -776.924452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0278 -0.4469 0.0433 1.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5479 -89.2938 -112.1886 3.9377 -0.0516 0.0811

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