GENERAL INFO

Title: 000297597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl2N4OS2
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: -2779.29122487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2987 -0.0508 -1.3062 1.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5791 -203.1226 -191.7388 1.1210 0.5723 -11.2758

JOB |

Energies

Energy Value Units
SCF Done: -2779.29117501 Eh
Zero-point correction 0.298253 Eh
Thermal correction to Energy 0.323624 Eh
Thermal correction to Enthalpy 0.324568 Eh
Thermal correction to Gibbs Free Energy 0.239741 Eh
Sum of electronic and zero-point Energies -2778.992922 Eh
Sum of electronic and thermal Energies -2778.967551 Eh
Sum of electronic and thermal Enthalpies -2778.966607 Eh
Sum of electronic and thermal Free Energies -2779.051434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5202 0.3144 -1.1953 1.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3347 -196.0253 -189.1433 -6.3972 -6.7986 -6.2444

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