GENERAL INFO

Title: 000250916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18Cl4N4O2S
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: -3606.90203737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 7.1791 0.0032 7.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.9397 -297.2531 -219.6227 -0.0498 74.4818 -0.0949

JOB |

Energies

Energy Value Units
SCF Done: -3606.90205075 Eh
Zero-point correction 0.379927 Eh
Thermal correction to Energy 0.414449 Eh
Thermal correction to Enthalpy 0.415393 Eh
Thermal correction to Gibbs Free Energy 0.305154 Eh
Sum of electronic and zero-point Energies -3606.522124 Eh
Sum of electronic and thermal Energies -3606.487602 Eh
Sum of electronic and thermal Enthalpies -3606.486658 Eh
Sum of electronic and thermal Free Energies -3606.596896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -7.1789 0.0016 7.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4647 -299.7247 -211.0946 -0.0225 -71.3915 0.0201

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