GENERAL INFO

Title: 000001599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 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: -1020.95171077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6826 0.5254 -0.5038 0.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8038 -130.7395 -121.6205 2.4442 -5.8081 5.0372

JOB |

Energies

Energy Value Units
SCF Done: -1020.95170959 Eh
Zero-point correction 0.310482 Eh
Thermal correction to Energy 0.330897 Eh
Thermal correction to Enthalpy 0.331841 Eh
Thermal correction to Gibbs Free Energy 0.260888 Eh
Sum of electronic and zero-point Energies -1020.641227 Eh
Sum of electronic and thermal Energies -1020.620813 Eh
Sum of electronic and thermal Enthalpies -1020.619869 Eh
Sum of electronic and thermal Free Energies -1020.690822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6941 -0.5512 0.4580 0.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3484 -131.4208 -121.3039 -2.5721 5.1656 4.5993

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