GENERAL INFO

Title: 000234961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O3
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: -757.024835572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0558 5.0773 0.5964 7.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5279 -84.0512 -89.6942 -4.0907 1.1503 -3.0757

JOB |

Energies

Energy Value Units
SCF Done: -757.024823953 Eh
Zero-point correction 0.232859 Eh
Thermal correction to Energy 0.248651 Eh
Thermal correction to Enthalpy 0.249595 Eh
Thermal correction to Gibbs Free Energy 0.190587 Eh
Sum of electronic and zero-point Energies -756.791965 Eh
Sum of electronic and thermal Energies -756.776173 Eh
Sum of electronic and thermal Enthalpies -756.775229 Eh
Sum of electronic and thermal Free Energies -756.834237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2535 3.5435 -0.1622 7.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1979 -86.6611 -88.6029 -2.2146 2.1644 -2.9265

Report data Creative Commons License
This HTML file Creative Commons License