GENERAL INFO

Title: 000154733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1151.64687667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9647 2.6856 0.0015 8.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1953 -140.6596 -138.6469 -14.1584 -0.0078 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1151.64685612 Eh
Zero-point correction 0.193547 Eh
Thermal correction to Energy 0.210268 Eh
Thermal correction to Enthalpy 0.211212 Eh
Thermal correction to Gibbs Free Energy 0.147799 Eh
Sum of electronic and zero-point Energies -1151.453309 Eh
Sum of electronic and thermal Energies -1151.436589 Eh
Sum of electronic and thermal Enthalpies -1151.435644 Eh
Sum of electronic and thermal Free Energies -1151.499057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8749 2.9391 -0.0015 8.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2662 -139.5910 -138.6464 14.5511 -0.0076 -0.0103

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