GENERAL INFO

Title: 000023772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -605.590076513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 7.7061 0.0343 7.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7878 -78.2588 -77.6956 0.0257 -10.4493 -0.0760

JOB |

Energies

Energy Value Units
SCF Done: -605.590105153 Eh
Zero-point correction 0.211957 Eh
Thermal correction to Energy 0.226378 Eh
Thermal correction to Enthalpy 0.227322 Eh
Thermal correction to Gibbs Free Energy 0.168086 Eh
Sum of electronic and zero-point Energies -605.378148 Eh
Sum of electronic and thermal Energies -605.363727 Eh
Sum of electronic and thermal Enthalpies -605.362783 Eh
Sum of electronic and thermal Free Energies -605.422019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 -7.7049 -0.1361 7.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8201 -80.1851 -75.6650 -0.2069 10.7235 -0.0803

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