GENERAL INFO

Title: 000243394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11N5O6
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: -1377.54357139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0424 1.9317 0.2700 5.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9092 -138.5068 -178.6070 -1.3694 -2.3054 5.9163

JOB |

Energies

Energy Value Units
SCF Done: -1377.54353230 Eh
Zero-point correction 0.263801 Eh
Thermal correction to Energy 0.287060 Eh
Thermal correction to Enthalpy 0.288004 Eh
Thermal correction to Gibbs Free Energy 0.208678 Eh
Sum of electronic and zero-point Energies -1377.279731 Eh
Sum of electronic and thermal Energies -1377.256472 Eh
Sum of electronic and thermal Enthalpies -1377.255528 Eh
Sum of electronic and thermal Free Energies -1377.334855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1583 1.0597 -1.2204 5.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8281 -158.9722 -158.4332 1.5401 -4.5649 -20.6685

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