GENERAL INFO

Title: 000281653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191777
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: -565.028723544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9037 -1.2480 0.0546 7.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5940 -77.8684 -70.2764 10.1806 -0.4523 0.2706

JOB |

Energies

Energy Value Units
SCF Done: -565.028710441 Eh
Zero-point correction 0.147176 Eh
Thermal correction to Energy 0.160302 Eh
Thermal correction to Enthalpy 0.161246 Eh
Thermal correction to Gibbs Free Energy 0.106563 Eh
Sum of electronic and zero-point Energies -564.881534 Eh
Sum of electronic and thermal Energies -564.868408 Eh
Sum of electronic and thermal Enthalpies -564.867464 Eh
Sum of electronic and thermal Free Energies -564.922148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9638 0.8498 0.0099 7.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9901 -78.9725 -70.2669 10.3389 0.0265 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License