GENERAL INFO

Title: 000132862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4 O 2
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: -644.975778676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7783 -1.9576 -0.3891 2.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1771 -73.8851 -78.8080 7.0060 14.1682 -2.5967

JOB |

Energies

Energy Value Units
SCF Done: -644.975734267 Eh
Zero-point correction 0.242116 Eh
Thermal correction to Energy 0.258443 Eh
Thermal correction to Enthalpy 0.259387 Eh
Thermal correction to Gibbs Free Energy 0.196287 Eh
Sum of electronic and zero-point Energies -644.733618 Eh
Sum of electronic and thermal Energies -644.717291 Eh
Sum of electronic and thermal Enthalpies -644.716347 Eh
Sum of electronic and thermal Free Energies -644.779448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8172 1.9539 0.1649 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8524 -74.8882 -78.2806 -8.5244 -13.1800 -3.4321

Report data Creative Commons License
This HTML file Creative Commons License