GENERAL INFO

Title: 000154594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -777.131155997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6689 -1.0725 0.4618 5.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3939 -103.5150 -108.1854 0.3450 -2.8047 1.4495

JOB |

Energies

Energy Value Units
SCF Done: -777.131183113 Eh
Zero-point correction 0.263520 Eh
Thermal correction to Energy 0.280546 Eh
Thermal correction to Enthalpy 0.281490 Eh
Thermal correction to Gibbs Free Energy 0.219465 Eh
Sum of electronic and zero-point Energies -776.867663 Eh
Sum of electronic and thermal Energies -776.850638 Eh
Sum of electronic and thermal Enthalpies -776.849693 Eh
Sum of electronic and thermal Free Energies -776.911718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7015 0.8917 -0.4462 5.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3787 -103.5360 -108.2194 0.9051 2.5768 1.5281

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