GENERAL INFO

Title: 000114527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 5 O 3
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: -1574.74348375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3439 -3.2716 0.2836 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1662 -142.0498 -153.3884 5.3509 -10.6429 -3.6743

JOB |

Energies

Energy Value Units
SCF Done: -1574.74356461 Eh
Zero-point correction 0.258204 Eh
Thermal correction to Energy 0.280128 Eh
Thermal correction to Enthalpy 0.281072 Eh
Thermal correction to Gibbs Free Energy 0.203208 Eh
Sum of electronic and zero-point Energies -1574.485361 Eh
Sum of electronic and thermal Energies -1574.463436 Eh
Sum of electronic and thermal Enthalpies -1574.462492 Eh
Sum of electronic and thermal Free Energies -1574.540357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2804 2.8060 1.8597 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4275 -146.2601 -152.0992 -12.6921 5.3881 5.9286

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