GENERAL INFO

Title: 000259603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N6O12
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: -1963.40412869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7567 7.3593 -10.6401 13.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.7924 -216.8260 -220.0610 -16.6521 -17.5827 -7.0551

JOB |

Energies

Energy Value Units
SCF Done: -1963.40405119 Eh
Zero-point correction 0.383761 Eh
Thermal correction to Energy 0.418027 Eh
Thermal correction to Enthalpy 0.418971 Eh
Thermal correction to Gibbs Free Energy 0.311106 Eh
Sum of electronic and zero-point Energies -1963.020290 Eh
Sum of electronic and thermal Energies -1962.986024 Eh
Sum of electronic and thermal Enthalpies -1962.985080 Eh
Sum of electronic and thermal Free Energies -1963.092945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4628 12.5702 3.3003 13.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.7433 -216.3679 -219.9881 -0.0083 -13.1117 1.2281

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