GENERAL INFO

Title: 000221097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.035708577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9774 0.0386 -0.0005 1.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1741 -74.2595 -70.4093 2.5336 0.0066 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -565.035719714 Eh
Zero-point correction 0.151967 Eh
Thermal correction to Energy 0.161964 Eh
Thermal correction to Enthalpy 0.162908 Eh
Thermal correction to Gibbs Free Energy 0.115797 Eh
Sum of electronic and zero-point Energies -564.883752 Eh
Sum of electronic and thermal Energies -564.873756 Eh
Sum of electronic and thermal Enthalpies -564.872812 Eh
Sum of electronic and thermal Free Energies -564.919923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9753 0.0952 0.0001 1.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6156 -74.3893 -70.4093 -2.0632 -0.0017 0.0001

Report data Creative Commons License
This HTML file Creative Commons License