GENERAL INFO

Title: 000223401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O8
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: -1515.34056455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0008 -0.0027 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.1124 -190.9683 -173.0846 19.2919 32.9812 1.7031

JOB |

Energies

Energy Value Units
SCF Done: -1515.34059077 Eh
Zero-point correction 0.350814 Eh
Thermal correction to Energy 0.378908 Eh
Thermal correction to Enthalpy 0.379852 Eh
Thermal correction to Gibbs Free Energy 0.283922 Eh
Sum of electronic and zero-point Energies -1514.989777 Eh
Sum of electronic and thermal Energies -1514.961683 Eh
Sum of electronic and thermal Enthalpies -1514.960738 Eh
Sum of electronic and thermal Free Energies -1515.056669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0003 0.0028 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8873 -189.9643 -173.3052 -24.4751 27.7728 -4.8521

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