GENERAL INFO

Title: 000122171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1327.99737098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8679 -15.6900 8.4461 19.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1509 -214.1393 -170.0743 -30.8866 -9.7745 23.8153

JOB |

Energies

Energy Value Units
SCF Done: -1327.99736073 Eh
Zero-point correction 0.346762 Eh
Thermal correction to Energy 0.371784 Eh
Thermal correction to Enthalpy 0.372729 Eh
Thermal correction to Gibbs Free Energy 0.291443 Eh
Sum of electronic and zero-point Energies -1327.650599 Eh
Sum of electronic and thermal Energies -1327.625576 Eh
Sum of electronic and thermal Enthalpies -1327.624632 Eh
Sum of electronic and thermal Free Energies -1327.705917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1924 -19.6304 -4.5022 20.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8751 -246.6854 -163.9011 27.8866 -21.3212 -3.2903

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