GENERAL INFO

Title: 000291545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21Cl4N3O4S2
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: -4102.20318324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1689 5.5275 -1.1311 6.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7320 -230.0033 -294.4211 -4.9200 23.6970 0.3134

JOB |

Energies

Energy Value Units
SCF Done: -4102.20319023 Eh
Zero-point correction 0.411780 Eh
Thermal correction to Energy 0.452618 Eh
Thermal correction to Enthalpy 0.453562 Eh
Thermal correction to Gibbs Free Energy 0.328968 Eh
Sum of electronic and zero-point Energies -4101.791410 Eh
Sum of electronic and thermal Energies -4101.750572 Eh
Sum of electronic and thermal Enthalpies -4101.749628 Eh
Sum of electronic and thermal Free Energies -4101.874222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9721 4.9125 2.9165 6.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5208 -233.5762 -279.6231 -4.3899 37.6788 15.8669

Report data Creative Commons License
This HTML file Creative Commons License