GENERAL INFO

Title: 000025535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 6 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: -1818.45458389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0052 0.2254 -1.6219 4.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7477 -167.0527 -179.8863 -6.0146 -11.8594 4.7320

JOB |

Energies

Energy Value Units
SCF Done: -1818.45456094 Eh
Zero-point correction 0.289875 Eh
Thermal correction to Energy 0.315793 Eh
Thermal correction to Enthalpy 0.316737 Eh
Thermal correction to Gibbs Free Energy 0.230812 Eh
Sum of electronic and zero-point Energies -1818.164686 Eh
Sum of electronic and thermal Energies -1818.138768 Eh
Sum of electronic and thermal Enthalpies -1818.137824 Eh
Sum of electronic and thermal Free Energies -1818.223749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0810 -0.1195 1.4323 4.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1991 -170.5228 -177.1164 6.3399 13.6749 5.7082

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