GENERAL INFO

Title: 000188268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 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: -603.025921873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2966 -1.2853 0.0203 4.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9107 -75.0990 -77.6521 2.4162 -0.2182 0.2462

JOB |

Energies

Energy Value Units
SCF Done: -603.025933913 Eh
Zero-point correction 0.153537 Eh
Thermal correction to Energy 0.165468 Eh
Thermal correction to Enthalpy 0.166412 Eh
Thermal correction to Gibbs Free Energy 0.114702 Eh
Sum of electronic and zero-point Energies -602.872397 Eh
Sum of electronic and thermal Energies -602.860466 Eh
Sum of electronic and thermal Enthalpies -602.859522 Eh
Sum of electronic and thermal Free Energies -602.911232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3801 -0.9630 0.0048 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7174 -75.3487 -77.6931 -1.4500 0.0318 -0.0068

Report data Creative Commons License
This HTML file Creative Commons License