GENERAL INFO

Title: 000208118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 O 3
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: -873.607210256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3722 6.5565 1.4616 9.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4831 -115.8193 -111.4395 -3.8628 -0.1954 -6.9335

JOB |

Energies

Energy Value Units
SCF Done: -873.607179280 Eh
Zero-point correction 0.293424 Eh
Thermal correction to Energy 0.312108 Eh
Thermal correction to Enthalpy 0.313053 Eh
Thermal correction to Gibbs Free Energy 0.245609 Eh
Sum of electronic and zero-point Energies -873.313756 Eh
Sum of electronic and thermal Energies -873.295071 Eh
Sum of electronic and thermal Enthalpies -873.294127 Eh
Sum of electronic and thermal Free Energies -873.361571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5450 6.4036 -1.3744 9.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6132 -120.1215 -107.0590 -2.6817 1.2053 -2.9209

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