GENERAL INFO

Title: 000267610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N7O6
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: -1528.89496055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1490 -0.9114 -2.0517 5.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8777 -157.3486 -179.6109 -57.2063 -42.0972 -14.4909

JOB |

Energies

Energy Value Units
SCF Done: -1528.89493085 Eh
Zero-point correction 0.350704 Eh
Thermal correction to Energy 0.379256 Eh
Thermal correction to Enthalpy 0.380200 Eh
Thermal correction to Gibbs Free Energy 0.283546 Eh
Sum of electronic and zero-point Energies -1528.544227 Eh
Sum of electronic and thermal Energies -1528.515675 Eh
Sum of electronic and thermal Enthalpies -1528.514731 Eh
Sum of electronic and thermal Free Energies -1528.611385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2111 -0.2098 -2.0873 5.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4627 -149.0315 -188.7609 -19.7303 66.9582 -8.2140

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