GENERAL INFO

Title: 000017332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 4 O 4
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: -755.831193304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 0.0537 0.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6690 -84.6879 -80.9999 13.9188 -0.5944 0.0735

JOB |

Energies

Energy Value Units
SCF Done: -755.831193845 Eh
Zero-point correction 0.222550 Eh
Thermal correction to Energy 0.238897 Eh
Thermal correction to Enthalpy 0.239841 Eh
Thermal correction to Gibbs Free Energy 0.174220 Eh
Sum of electronic and zero-point Energies -755.608644 Eh
Sum of electronic and thermal Energies -755.592297 Eh
Sum of electronic and thermal Enthalpies -755.591353 Eh
Sum of electronic and thermal Free Energies -755.656974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0006 0.0537 0.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6810 -84.6786 -80.9931 13.8860 -0.1206 -0.0131

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