GENERAL INFO

Title: 000242915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20Cl2N4O2S
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: -2688.15103681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -7.3232 0.0065 7.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5389 -272.6622 -196.4100 0.0580 -13.1277 0.0551

JOB |

Energies

Energy Value Units
SCF Done: -2688.15106991 Eh
Zero-point correction 0.399452 Eh
Thermal correction to Energy 0.431382 Eh
Thermal correction to Enthalpy 0.432326 Eh
Thermal correction to Gibbs Free Energy 0.329482 Eh
Sum of electronic and zero-point Energies -2687.751618 Eh
Sum of electronic and thermal Energies -2687.719688 Eh
Sum of electronic and thermal Enthalpies -2687.718744 Eh
Sum of electronic and thermal Free Energies -2687.821588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -7.3232 -0.0002 7.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6261 -273.4754 -195.3216 -0.0041 -13.5273 -0.0005

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