GENERAL INFO

Title: 000028493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -475.045105167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8698 -0.1640 1.4438 7.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5454 -63.8933 -62.4919 -1.6833 4.3837 -4.1120

JOB |

Energies

Energy Value Units
SCF Done: -475.045076837 Eh
Zero-point correction 0.179287 Eh
Thermal correction to Energy 0.190272 Eh
Thermal correction to Enthalpy 0.191216 Eh
Thermal correction to Gibbs Free Energy 0.141770 Eh
Sum of electronic and zero-point Energies -474.865789 Eh
Sum of electronic and thermal Energies -474.854805 Eh
Sum of electronic and thermal Enthalpies -474.853861 Eh
Sum of electronic and thermal Free Energies -474.903307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9202 1.0823 -0.4953 7.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8781 -59.3494 -67.4023 4.5191 -0.5275 1.0047

Report data Creative Commons License
This HTML file Creative Commons License