GENERAL INFO

Title: 000207008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9N3O4
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: -1040.75388330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3081 4.2545 -0.1021 7.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9835 -130.7532 -125.1902 6.3958 1.0465 -0.1276

JOB |

Energies

Energy Value Units
SCF Done: -1040.75389577 Eh
Zero-point correction 0.214202 Eh
Thermal correction to Energy 0.231544 Eh
Thermal correction to Enthalpy 0.232489 Eh
Thermal correction to Gibbs Free Energy 0.166413 Eh
Sum of electronic and zero-point Energies -1040.539694 Eh
Sum of electronic and thermal Energies -1040.522351 Eh
Sum of electronic and thermal Enthalpies -1040.521407 Eh
Sum of electronic and thermal Free Energies -1040.587483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8630 -4.7780 -0.8317 7.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6209 -128.4477 -125.3639 -8.3457 -2.7127 -0.7245

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