GENERAL INFO

Title: 000279335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N6O7
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: -1435.64693549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4232 -1.9531 -2.8968 13.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7900 -176.2934 -148.7613 -0.1391 -36.9338 -7.1111

JOB |

Energies

Energy Value Units
SCF Done: -1435.64698702 Eh
Zero-point correction 0.339882 Eh
Thermal correction to Energy 0.366418 Eh
Thermal correction to Enthalpy 0.367362 Eh
Thermal correction to Gibbs Free Energy 0.280151 Eh
Sum of electronic and zero-point Energies -1435.307105 Eh
Sum of electronic and thermal Energies -1435.280569 Eh
Sum of electronic and thermal Enthalpies -1435.279625 Eh
Sum of electronic and thermal Free Energies -1435.366836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4494 3.0356 -1.5024 13.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1610 -162.1211 -167.6887 38.7132 -17.1072 -13.1719

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