GENERAL INFO

Title: 000272045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N6O
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: -560.263708377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3475 0.4314 -0.1405 4.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5026 -52.1672 -66.7251 10.6745 -0.3699 -0.7054

JOB |

Energies

Energy Value Units
SCF Done: -560.263728274 Eh
Zero-point correction 0.144987 Eh
Thermal correction to Energy 0.155859 Eh
Thermal correction to Enthalpy 0.156803 Eh
Thermal correction to Gibbs Free Energy 0.110056 Eh
Sum of electronic and zero-point Energies -560.118741 Eh
Sum of electronic and thermal Energies -560.107870 Eh
Sum of electronic and thermal Enthalpies -560.106925 Eh
Sum of electronic and thermal Free Energies -560.153673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3049 0.7585 -0.0147 4.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7999 -50.7708 -66.7463 9.7931 0.0353 0.0196

Report data Creative Commons License
This HTML file Creative Commons License