GENERAL INFO

Title: 000267352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6O3
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: -1020.98402907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5801 -1.5713 -0.3946 3.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1827 -125.8182 -125.1386 -8.2209 4.0658 4.4133

JOB |

Energies

Energy Value Units
SCF Done: -1020.98405180 Eh
Zero-point correction 0.311524 Eh
Thermal correction to Energy 0.331572 Eh
Thermal correction to Enthalpy 0.332516 Eh
Thermal correction to Gibbs Free Energy 0.262426 Eh
Sum of electronic and zero-point Energies -1020.672528 Eh
Sum of electronic and thermal Energies -1020.652480 Eh
Sum of electronic and thermal Enthalpies -1020.651536 Eh
Sum of electronic and thermal Free Energies -1020.721626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 1.7915 0.3890 3.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8885 -125.9092 -125.4391 6.7859 -4.5141 4.4878

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