GENERAL INFO

Title: 000033474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 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: -874.275057215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1517 -4.1759 1.1546 4.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5679 -132.5888 -111.1875 -9.0564 5.0374 5.3804

JOB |

Energies

Energy Value Units
SCF Done: -874.275056139 Eh
Zero-point correction 0.286450 Eh
Thermal correction to Energy 0.303474 Eh
Thermal correction to Enthalpy 0.304419 Eh
Thermal correction to Gibbs Free Energy 0.241832 Eh
Sum of electronic and zero-point Energies -873.988606 Eh
Sum of electronic and thermal Energies -873.971582 Eh
Sum of electronic and thermal Enthalpies -873.970637 Eh
Sum of electronic and thermal Free Energies -874.033224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6207 -4.5492 0.2754 4.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5489 -136.6282 -110.0543 6.7137 2.1511 2.4279

Report data Creative Commons License
This HTML file Creative Commons License