GENERAL INFO

Title: 000064976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 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: -867.352330908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2096 -2.2579 2.6338 3.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5396 -95.6363 -107.5499 6.8991 -13.4017 1.7534

JOB |

Energies

Energy Value Units
SCF Done: -867.352330285 Eh
Zero-point correction 0.253170 Eh
Thermal correction to Energy 0.268346 Eh
Thermal correction to Enthalpy 0.269291 Eh
Thermal correction to Gibbs Free Energy 0.211089 Eh
Sum of electronic and zero-point Energies -867.099161 Eh
Sum of electronic and thermal Energies -867.083984 Eh
Sum of electronic and thermal Enthalpies -867.083040 Eh
Sum of electronic and thermal Free Energies -867.141241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2309 -2.2454 2.6347 3.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3603 -95.6064 -107.5278 6.5903 -13.0847 1.6724

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