GENERAL INFO

Title: 000260473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O7
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: -1419.72482988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1308 -0.5585 -1.7470 4.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7357 -156.1542 -167.4473 -25.4143 9.4413 8.4223

JOB |

Energies

Energy Value Units
SCF Done: -1419.72483270 Eh
Zero-point correction 0.353083 Eh
Thermal correction to Energy 0.379945 Eh
Thermal correction to Enthalpy 0.380890 Eh
Thermal correction to Gibbs Free Energy 0.291753 Eh
Sum of electronic and zero-point Energies -1419.371750 Eh
Sum of electronic and thermal Energies -1419.344887 Eh
Sum of electronic and thermal Enthalpies -1419.343943 Eh
Sum of electronic and thermal Free Energies -1419.433080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1845 0.8049 -1.5060 4.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3680 -155.9640 -169.7727 -24.3724 -10.5657 -8.5291

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