GENERAL INFO

Title: 000178896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -1268.37359688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8315 3.8264 -0.6951 4.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2910 -126.4052 -143.4146 3.3583 3.6842 -7.3405

JOB |

Energies

Energy Value Units
SCF Done: -1268.37354886 Eh
Zero-point correction 0.255574 Eh
Thermal correction to Energy 0.277549 Eh
Thermal correction to Enthalpy 0.278493 Eh
Thermal correction to Gibbs Free Energy 0.201228 Eh
Sum of electronic and zero-point Energies -1268.117975 Eh
Sum of electronic and thermal Energies -1268.096000 Eh
Sum of electronic and thermal Enthalpies -1268.095056 Eh
Sum of electronic and thermal Free Energies -1268.172321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0374 3.7843 0.0784 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8869 -124.0137 -145.9234 -1.5659 6.7699 -3.7054

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