GENERAL INFO

Title: 000112833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 2 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: -2074.54623172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6632 4.2531 0.1899 9.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5528 -173.2425 -176.5428 23.1635 5.2443 -7.8211

JOB |

Energies

Energy Value Units
SCF Done: -2074.54621877 Eh
Zero-point correction 0.298973 Eh
Thermal correction to Energy 0.325270 Eh
Thermal correction to Enthalpy 0.326214 Eh
Thermal correction to Gibbs Free Energy 0.237644 Eh
Sum of electronic and zero-point Energies -2074.247246 Eh
Sum of electronic and thermal Energies -2074.220949 Eh
Sum of electronic and thermal Enthalpies -2074.220005 Eh
Sum of electronic and thermal Free Energies -2074.308575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8148 -3.0813 2.4502 9.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1660 -183.1902 -168.6522 -21.5143 15.4412 -0.5843

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