GENERAL INFO

Title: 000113086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 Cl 1 N 2 O 7 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: -2494.04513726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9447 -4.4542 -6.0046 8.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0365 -205.6615 -243.6548 39.0566 -0.8930 -7.4484

JOB |

Energies

Energy Value Units
SCF Done: -2494.04512678 Eh
Zero-point correction 0.397489 Eh
Thermal correction to Energy 0.430871 Eh
Thermal correction to Enthalpy 0.431815 Eh
Thermal correction to Gibbs Free Energy 0.330713 Eh
Sum of electronic and zero-point Energies -2493.647637 Eh
Sum of electronic and thermal Energies -2493.614256 Eh
Sum of electronic and thermal Enthalpies -2493.613312 Eh
Sum of electronic and thermal Free Energies -2493.714414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2150 -4.6907 -5.6291 8.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8001 -206.6316 -243.3465 37.2434 -5.2865 -6.4019

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