GENERAL INFO

Title: 000098092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 4 O 6
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: -1170.39989912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5130 0.8285 -0.0002 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9651 -142.2919 -140.4128 -0.9347 -0.0051 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1170.39989155 Eh
Zero-point correction 0.229216 Eh
Thermal correction to Energy 0.249489 Eh
Thermal correction to Enthalpy 0.250433 Eh
Thermal correction to Gibbs Free Energy 0.176469 Eh
Sum of electronic and zero-point Energies -1170.170675 Eh
Sum of electronic and thermal Energies -1170.150402 Eh
Sum of electronic and thermal Enthalpies -1170.149458 Eh
Sum of electronic and thermal Free Energies -1170.223422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5199 0.7996 -0.0002 3.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1551 -142.2867 -140.4127 -0.8541 -0.0045 0.0015

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