GENERAL INFO

Title: 000065173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 8
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: -1494.85371955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9913 -11.4820 5.3073 14.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7890 -154.5739 -166.1450 48.3554 -6.8794 -0.7794

JOB |

Energies

Energy Value Units
SCF Done: -1494.85372669 Eh
Zero-point correction 0.355968 Eh
Thermal correction to Energy 0.385426 Eh
Thermal correction to Enthalpy 0.386370 Eh
Thermal correction to Gibbs Free Energy 0.290538 Eh
Sum of electronic and zero-point Energies -1494.497758 Eh
Sum of electronic and thermal Energies -1494.468301 Eh
Sum of electronic and thermal Enthalpies -1494.467357 Eh
Sum of electronic and thermal Free Energies -1494.563189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9170 -11.0379 -4.7441 14.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4222 -150.3425 -165.3664 -46.3117 -3.9674 3.7356

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