GENERAL INFO

Title: 000253222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O
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: -605.483131448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2591 2.3397 6.7642 9.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1059 -77.2346 -93.8232 -9.4328 -21.8561 -1.4595

JOB |

Energies

Energy Value Units
SCF Done: -605.483121721 Eh
Zero-point correction 0.199432 Eh
Thermal correction to Energy 0.212722 Eh
Thermal correction to Enthalpy 0.213667 Eh
Thermal correction to Gibbs Free Energy 0.158948 Eh
Sum of electronic and zero-point Energies -605.283690 Eh
Sum of electronic and thermal Energies -605.270399 Eh
Sum of electronic and thermal Enthalpies -605.269455 Eh
Sum of electronic and thermal Free Energies -605.324174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8453 5.3468 -0.5145 9.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9352 -76.5968 -78.8384 23.0742 -0.0084 1.1587

Report data Creative Commons License
This HTML file Creative Commons License