GENERAL INFO

Title: 000235002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N6O6
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: -1474.64109824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 0.2502 7.2516 7.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.6463 -168.7602 -182.5752 22.6448 -0.5905 -0.3914

JOB |

Energies

Energy Value Units
SCF Done: -1474.64109877 Eh
Zero-point correction 0.359191 Eh
Thermal correction to Energy 0.385477 Eh
Thermal correction to Enthalpy 0.386421 Eh
Thermal correction to Gibbs Free Energy 0.298212 Eh
Sum of electronic and zero-point Energies -1474.281908 Eh
Sum of electronic and thermal Energies -1474.255622 Eh
Sum of electronic and thermal Enthalpies -1474.254678 Eh
Sum of electronic and thermal Free Energies -1474.342887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 7.2558 0.0283 7.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.6683 -180.8153 -168.7285 0.2760 -22.5658 -0.1318

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