GENERAL INFO

Title: 000134890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 8 O 4
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: -1395.69304510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9517 -4.6777 0.1915 4.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4052 -172.7847 -169.7260 -6.4644 -9.1020 8.9998

JOB |

Energies

Energy Value Units
SCF Done: -1395.69304081 Eh
Zero-point correction 0.353273 Eh
Thermal correction to Energy 0.379128 Eh
Thermal correction to Enthalpy 0.380072 Eh
Thermal correction to Gibbs Free Energy 0.292476 Eh
Sum of electronic and zero-point Energies -1395.339768 Eh
Sum of electronic and thermal Energies -1395.313913 Eh
Sum of electronic and thermal Enthalpies -1395.312969 Eh
Sum of electronic and thermal Free Energies -1395.400564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0367 -4.1073 -2.2072 4.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5580 -179.2062 -162.4240 -0.3348 -11.1169 3.4246

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