GENERAL INFO

Title: 000280342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O4
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: -1003.96422986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1258 0.5913 -0.3062 2.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9430 -118.9634 -124.2639 -7.7271 3.7702 -0.6790

JOB |

Energies

Energy Value Units
SCF Done: -1003.96424506 Eh
Zero-point correction 0.232709 Eh
Thermal correction to Energy 0.250244 Eh
Thermal correction to Enthalpy 0.251188 Eh
Thermal correction to Gibbs Free Energy 0.184361 Eh
Sum of electronic and zero-point Energies -1003.731536 Eh
Sum of electronic and thermal Energies -1003.714001 Eh
Sum of electronic and thermal Enthalpies -1003.713057 Eh
Sum of electronic and thermal Free Energies -1003.779884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1078 -0.7199 0.0394 2.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2505 -118.4563 -124.1278 8.0190 -1.3703 1.3590

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