GENERAL INFO

Title: 000097541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 O 5
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: -1078.91751869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9818 6.4700 -0.4718 6.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2304 -129.4240 -122.7392 2.7286 -28.8023 1.6235

JOB |

Energies

Energy Value Units
SCF Done: -1078.91753226 Eh
Zero-point correction 0.232829 Eh
Thermal correction to Energy 0.252045 Eh
Thermal correction to Enthalpy 0.252989 Eh
Thermal correction to Gibbs Free Energy 0.180069 Eh
Sum of electronic and zero-point Energies -1078.684703 Eh
Sum of electronic and thermal Energies -1078.665487 Eh
Sum of electronic and thermal Enthalpies -1078.664543 Eh
Sum of electronic and thermal Free Energies -1078.737463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9757 -6.4263 0.8931 6.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5485 -128.9056 -122.6739 -0.8198 28.6357 1.9931

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