GENERAL INFO

Title: 000282127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N6O4
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: -1324.50529946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8641 0.7698 -2.4479 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9543 -158.3975 -184.4263 -21.1541 -6.1675 12.8318

JOB |

Energies

Energy Value Units
SCF Done: -1324.50527458 Eh
Zero-point correction 0.348639 Eh
Thermal correction to Energy 0.373612 Eh
Thermal correction to Enthalpy 0.374556 Eh
Thermal correction to Gibbs Free Energy 0.292853 Eh
Sum of electronic and zero-point Energies -1324.156636 Eh
Sum of electronic and thermal Energies -1324.131662 Eh
Sum of electronic and thermal Enthalpies -1324.130718 Eh
Sum of electronic and thermal Free Energies -1324.212422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1642 1.0801 -2.9892 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2744 -163.3743 -184.3405 -6.7243 -17.3482 6.5914

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