GENERAL INFO

Title: 000093125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3
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: -513.153963264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3380 3.6721 -0.0017 4.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0782 -65.0080 -76.1143 9.4690 -0.0094 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -513.153962466 Eh
Zero-point correction 0.186160 Eh
Thermal correction to Energy 0.196844 Eh
Thermal correction to Enthalpy 0.197788 Eh
Thermal correction to Gibbs Free Energy 0.150624 Eh
Sum of electronic and zero-point Energies -512.967802 Eh
Sum of electronic and thermal Energies -512.957119 Eh
Sum of electronic and thermal Enthalpies -512.956175 Eh
Sum of electronic and thermal Free Energies -513.003338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3866 3.6407 -0.0017 4.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7151 -65.5351 -76.1144 9.2236 -0.0102 0.0001

Report data Creative Commons License
This HTML file Creative Commons License