GENERAL INFO

Title: 000087275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 N 4 O 4 S 1
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: -2454.21597300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0600 -0.5730 -2.8426 6.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4189 -165.3717 -187.2608 4.6273 21.3204 -7.6786

JOB |

Energies

Energy Value Units
SCF Done: -2454.21590899 Eh
Zero-point correction 0.283232 Eh
Thermal correction to Energy 0.308487 Eh
Thermal correction to Enthalpy 0.309431 Eh
Thermal correction to Gibbs Free Energy 0.224026 Eh
Sum of electronic and zero-point Energies -2453.932677 Eh
Sum of electronic and thermal Energies -2453.907422 Eh
Sum of electronic and thermal Enthalpies -2453.906478 Eh
Sum of electronic and thermal Free Energies -2453.991883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9496 -2.4136 1.9783 6.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.3918 -176.9599 -173.9857 16.4045 -8.9289 12.2792

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