GENERAL INFO

Title: 000015822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4
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: -566.035474400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 -2.3448 0.1509 2.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0513 -65.3915 -79.5228 -8.0523 0.4018 -0.7708

JOB |

Energies

Energy Value Units
SCF Done: -566.035459977 Eh
Zero-point correction 0.159786 Eh
Thermal correction to Energy 0.169838 Eh
Thermal correction to Enthalpy 0.170782 Eh
Thermal correction to Gibbs Free Energy 0.123556 Eh
Sum of electronic and zero-point Energies -565.875674 Eh
Sum of electronic and thermal Energies -565.865622 Eh
Sum of electronic and thermal Enthalpies -565.864678 Eh
Sum of electronic and thermal Free Energies -565.911904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4074 -2.3416 0.0038 2.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7546 -65.8420 -79.5641 -7.7952 0.0104 0.0130

Report data Creative Commons License
This HTML file Creative Commons License