GENERAL INFO

Title: 000189176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1327.34790750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9527 7.9498 4.0365 9.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6960 -149.9145 -161.5981 -3.0612 2.9227 -7.1566

JOB |

Energies

Energy Value Units
SCF Done: -1327.34795270 Eh
Zero-point correction 0.339477 Eh
Thermal correction to Energy 0.363978 Eh
Thermal correction to Enthalpy 0.364922 Eh
Thermal correction to Gibbs Free Energy 0.284633 Eh
Sum of electronic and zero-point Energies -1327.008476 Eh
Sum of electronic and thermal Energies -1326.983975 Eh
Sum of electronic and thermal Enthalpies -1326.983031 Eh
Sum of electronic and thermal Free Energies -1327.063320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2435 -7.7429 -2.3121 9.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5513 -168.9169 -158.1455 14.0826 -8.2504 -2.7302

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