GENERAL INFO

Title: 000132580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 6 O 1
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: -982.435709654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8103 -1.7290 -0.4094 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7336 -103.3866 -131.3608 -3.3311 1.5016 -3.1537

JOB |

Energies

Energy Value Units
SCF Done: -982.435695497 Eh
Zero-point correction 0.274794 Eh
Thermal correction to Energy 0.293150 Eh
Thermal correction to Enthalpy 0.294094 Eh
Thermal correction to Gibbs Free Energy 0.228344 Eh
Sum of electronic and zero-point Energies -982.160901 Eh
Sum of electronic and thermal Energies -982.142546 Eh
Sum of electronic and thermal Enthalpies -982.141601 Eh
Sum of electronic and thermal Free Energies -982.207352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6315 -1.7667 0.5423 1.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8637 -104.0465 -131.7513 4.5327 0.8108 0.5084

Report data Creative Commons License
This HTML file Creative Commons License