GENERAL INFO

Title: 000287899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN3O3
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: -1388.11523969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9623 -1.0190 0.4764 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6428 -142.1650 -135.5470 12.5480 -9.8029 10.2379

JOB |

Energies

Energy Value Units
SCF Done: -1388.11521073 Eh
Zero-point correction 0.216346 Eh
Thermal correction to Energy 0.234610 Eh
Thermal correction to Enthalpy 0.235554 Eh
Thermal correction to Gibbs Free Energy 0.165938 Eh
Sum of electronic and zero-point Energies -1387.898865 Eh
Sum of electronic and thermal Energies -1387.880601 Eh
Sum of electronic and thermal Enthalpies -1387.879656 Eh
Sum of electronic and thermal Free Energies -1387.949273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9424 1.1654 0.1492 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0785 -148.2370 -128.7665 -17.1115 1.3155 4.1126

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