GENERAL INFO

Title: 000275478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3
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: -590.384437993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6276 3.7776 0.7773 3.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7565 -85.7027 -82.6126 6.9581 2.6858 2.7304

JOB |

Energies

Energy Value Units
SCF Done: -590.384442130 Eh
Zero-point correction 0.221838 Eh
Thermal correction to Energy 0.232937 Eh
Thermal correction to Enthalpy 0.233881 Eh
Thermal correction to Gibbs Free Energy 0.184288 Eh
Sum of electronic and zero-point Energies -590.162604 Eh
Sum of electronic and thermal Energies -590.151505 Eh
Sum of electronic and thermal Enthalpies -590.150561 Eh
Sum of electronic and thermal Free Energies -590.200154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6739 -3.7755 -0.7481 3.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6910 -86.1495 -82.6779 -6.5061 -2.5560 2.6550

Report data Creative Commons License
This HTML file Creative Commons License