GENERAL INFO

Title: 000043707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 4 O 11
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: -1700.31092280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 -1.8201 2.7530 3.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0804 -190.5786 -187.5088 16.4916 3.7021 -2.9321

JOB |

Energies

Energy Value Units
SCF Done: -1700.31093193 Eh
Zero-point correction 0.309620 Eh
Thermal correction to Energy 0.339486 Eh
Thermal correction to Enthalpy 0.340431 Eh
Thermal correction to Gibbs Free Energy 0.243978 Eh
Sum of electronic and zero-point Energies -1700.001311 Eh
Sum of electronic and thermal Energies -1699.971446 Eh
Sum of electronic and thermal Enthalpies -1699.970501 Eh
Sum of electronic and thermal Free Energies -1700.066953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3592 1.5896 2.8942 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0152 -192.1460 -186.8307 17.9266 -2.8406 2.8603

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