GENERAL INFO

Title: 000105271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86825
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: -777.113987354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5324 -0.7999 -0.0522 1.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0145 -92.1452 -112.5994 6.5492 -1.2641 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -777.114001320 Eh
Zero-point correction 0.262925 Eh
Thermal correction to Energy 0.279943 Eh
Thermal correction to Enthalpy 0.280887 Eh
Thermal correction to Gibbs Free Energy 0.217582 Eh
Sum of electronic and zero-point Energies -776.851076 Eh
Sum of electronic and thermal Energies -776.834058 Eh
Sum of electronic and thermal Enthalpies -776.833114 Eh
Sum of electronic and thermal Free Energies -776.896420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5556 0.7556 0.0041 1.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2310 -91.7738 -112.6339 -7.3350 0.0381 -0.0115

Report data Creative Commons License
This HTML file Creative Commons License