GENERAL INFO

Title: 000189819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 5 O 1
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: -655.886140091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5826 -1.1005 3.2036 3.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9443 -80.9493 -76.7739 3.1617 -9.7519 -1.1410

JOB |

Energies

Energy Value Units
SCF Done: -655.886140029 Eh
Zero-point correction 0.123572 Eh
Thermal correction to Energy 0.135828 Eh
Thermal correction to Enthalpy 0.136773 Eh
Thermal correction to Gibbs Free Energy 0.082726 Eh
Sum of electronic and zero-point Energies -655.762568 Eh
Sum of electronic and thermal Energies -655.750312 Eh
Sum of electronic and thermal Enthalpies -655.749367 Eh
Sum of electronic and thermal Free Energies -655.803414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4626 3.3987 -0.2212 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2287 -76.2721 -81.2600 10.9713 -0.7870 0.2596

Report data Creative Commons License
This HTML file Creative Commons License