GENERAL INFO

Title: 000065903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 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: -1040.51812646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2550 -5.4240 -3.2703 7.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5348 -136.1450 -119.9928 7.7051 -10.2105 -3.5455

JOB |

Energies

Energy Value Units
SCF Done: -1040.51814144 Eh
Zero-point correction 0.284437 Eh
Thermal correction to Energy 0.303230 Eh
Thermal correction to Enthalpy 0.304174 Eh
Thermal correction to Gibbs Free Energy 0.236206 Eh
Sum of electronic and zero-point Energies -1040.233705 Eh
Sum of electronic and thermal Energies -1040.214912 Eh
Sum of electronic and thermal Enthalpies -1040.213968 Eh
Sum of electronic and thermal Free Energies -1040.281935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5713 -4.9909 3.6123 7.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5499 -134.8533 -122.7382 -9.9051 -8.9566 5.0306

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