GENERAL INFO

Title: 000135660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 3 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: -1075.52216463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6739 -0.0150 -2.5293 7.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1777 -141.4138 -119.7987 0.0605 16.8536 -0.0623

JOB |

Energies

Energy Value Units
SCF Done: -1075.52217040 Eh
Zero-point correction 0.180983 Eh
Thermal correction to Energy 0.198462 Eh
Thermal correction to Enthalpy 0.199406 Eh
Thermal correction to Gibbs Free Energy 0.131397 Eh
Sum of electronic and zero-point Energies -1075.341188 Eh
Sum of electronic and thermal Energies -1075.323709 Eh
Sum of electronic and thermal Enthalpies -1075.322764 Eh
Sum of electronic and thermal Free Energies -1075.390773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6903 -0.0044 2.4857 7.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4199 -141.4122 -119.6085 -0.2761 16.9577 -0.1333

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