GENERAL INFO

Title: 000122170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 6 O 4
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: -1248.35906678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7965 1.2219 -1.2951 3.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3505 -129.2847 -162.8982 24.4999 3.8061 -7.0652

JOB |

Energies

Energy Value Units
SCF Done: -1248.35907081 Eh
Zero-point correction 0.340273 Eh
Thermal correction to Energy 0.362519 Eh
Thermal correction to Enthalpy 0.363463 Eh
Thermal correction to Gibbs Free Energy 0.288593 Eh
Sum of electronic and zero-point Energies -1248.018797 Eh
Sum of electronic and thermal Energies -1247.996552 Eh
Sum of electronic and thermal Enthalpies -1247.995607 Eh
Sum of electronic and thermal Free Energies -1248.070477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8105 -1.2739 1.2119 3.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9401 -129.0112 -163.4058 -23.9855 -5.3483 -5.1252

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