GENERAL INFO

Title: 000154469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 7 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: -1336.77819883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6920 9.5123 -0.2464 9.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8536 -166.7214 -160.8364 3.9431 2.8936 -0.7286

JOB |

Energies

Energy Value Units
SCF Done: -1336.77821252 Eh
Zero-point correction 0.270281 Eh
Thermal correction to Energy 0.292399 Eh
Thermal correction to Enthalpy 0.293343 Eh
Thermal correction to Gibbs Free Energy 0.216227 Eh
Sum of electronic and zero-point Energies -1336.507931 Eh
Sum of electronic and thermal Energies -1336.485813 Eh
Sum of electronic and thermal Enthalpies -1336.484869 Eh
Sum of electronic and thermal Free Energies -1336.561986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5331 9.5587 0.0675 9.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7217 -165.9402 -160.8563 4.3597 2.7203 -1.0929

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