GENERAL INFO

Title: 000014959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 8 O 8
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: -1734.53481978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 -5.0318 -1.4780 5.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7283 -191.4290 -185.7850 1.8423 -11.2158 -4.3659

JOB |

Energies

Energy Value Units
SCF Done: -1734.53467533 Eh
Zero-point correction 0.377313 Eh
Thermal correction to Energy 0.407701 Eh
Thermal correction to Enthalpy 0.408645 Eh
Thermal correction to Gibbs Free Energy 0.313544 Eh
Sum of electronic and zero-point Energies -1734.157362 Eh
Sum of electronic and thermal Energies -1734.126975 Eh
Sum of electronic and thermal Enthalpies -1734.126030 Eh
Sum of electronic and thermal Free Energies -1734.221132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7273 -3.5758 3.4390 5.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9317 -193.4248 -190.7182 -7.8263 -10.9906 0.4733

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