GENERAL INFO

Title: 000058683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 6
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: -1329.72710015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3948 6.0589 2.3705 6.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0705 -162.5743 -156.5925 -9.5032 7.2729 -10.9001

JOB |

Energies

Energy Value Units
SCF Done: -1329.72706512 Eh
Zero-point correction 0.384944 Eh
Thermal correction to Energy 0.411331 Eh
Thermal correction to Enthalpy 0.412275 Eh
Thermal correction to Gibbs Free Energy 0.328626 Eh
Sum of electronic and zero-point Energies -1329.342121 Eh
Sum of electronic and thermal Energies -1329.315734 Eh
Sum of electronic and thermal Enthalpies -1329.314790 Eh
Sum of electronic and thermal Free Energies -1329.398439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4118 5.9746 2.1898 6.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7100 -160.1719 -156.2788 0.0299 4.7178 -12.4208

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