GENERAL INFO

Title: 000073652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 2
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: -796.018288728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5012 -2.4405 0.0298 2.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0548 -98.8405 -101.8202 4.4265 -1.7406 -0.2555

JOB |

Energies

Energy Value Units
SCF Done: -796.018269075 Eh
Zero-point correction 0.247690 Eh
Thermal correction to Energy 0.262629 Eh
Thermal correction to Enthalpy 0.263573 Eh
Thermal correction to Gibbs Free Energy 0.204945 Eh
Sum of electronic and zero-point Energies -795.770579 Eh
Sum of electronic and thermal Energies -795.755640 Eh
Sum of electronic and thermal Enthalpies -795.754696 Eh
Sum of electronic and thermal Free Energies -795.813324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5009 -2.3188 0.7635 2.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3758 -98.9782 -101.7554 -4.4193 -0.4909 -0.8225

Report data Creative Commons License
This HTML file Creative Commons License