GENERAL INFO

Title: 000194077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 7
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: -1402.51988653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7321 -7.6791 2.2096 8.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9505 -162.3098 -164.2517 -20.2829 -2.4865 4.5305

JOB |

Energies

Energy Value Units
SCF Done: -1402.51989629 Eh
Zero-point correction 0.344029 Eh
Thermal correction to Energy 0.369757 Eh
Thermal correction to Enthalpy 0.370701 Eh
Thermal correction to Gibbs Free Energy 0.287280 Eh
Sum of electronic and zero-point Energies -1402.175867 Eh
Sum of electronic and thermal Energies -1402.150139 Eh
Sum of electronic and thermal Enthalpies -1402.149195 Eh
Sum of electronic and thermal Free Energies -1402.232617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1854 -7.3361 -1.6993 8.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6976 -172.4757 -163.6648 21.0622 -4.4002 -3.3168

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