GENERAL INFO

Title: 000219778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5
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: -775.908659501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8739 1.4068 0.0040 3.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5273 -112.3247 -100.5767 3.9675 -0.0699 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -775.908657708 Eh
Zero-point correction 0.243596 Eh
Thermal correction to Energy 0.257925 Eh
Thermal correction to Enthalpy 0.258869 Eh
Thermal correction to Gibbs Free Energy 0.200820 Eh
Sum of electronic and zero-point Energies -775.665062 Eh
Sum of electronic and thermal Energies -775.650733 Eh
Sum of electronic and thermal Enthalpies -775.649789 Eh
Sum of electronic and thermal Free Energies -775.707838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8582 -1.4382 -0.0169 3.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3911 -112.2898 -100.5791 4.1936 0.1292 -0.1664

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