GENERAL INFO

Title: 000253639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O5
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: -1192.12690783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5651 3.8621 -2.0555 4.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1254 -134.0598 -149.5336 -4.0809 0.7596 6.3833

JOB |

Energies

Energy Value Units
SCF Done: -1192.12690035 Eh
Zero-point correction 0.313887 Eh
Thermal correction to Energy 0.336598 Eh
Thermal correction to Enthalpy 0.337542 Eh
Thermal correction to Gibbs Free Energy 0.259104 Eh
Sum of electronic and zero-point Energies -1191.813013 Eh
Sum of electronic and thermal Energies -1191.790303 Eh
Sum of electronic and thermal Enthalpies -1191.789358 Eh
Sum of electronic and thermal Free Energies -1191.867796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0249 -3.6690 -2.2246 4.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2505 -129.7338 -147.7138 -8.6724 -8.8548 -2.3577

Report data Creative Commons License
This HTML file Creative Commons License