GENERAL INFO

Title: 000291501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19ClN2O5S2
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: -2703.46167979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6922 -2.9805 9.1894 10.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0735 -215.4511 -226.7233 9.6272 14.1958 4.4261

JOB |

Energies

Energy Value Units
SCF Done: -2703.46148159 Eh
Zero-point correction 0.381059 Eh
Thermal correction to Energy 0.413543 Eh
Thermal correction to Enthalpy 0.414487 Eh
Thermal correction to Gibbs Free Energy 0.311020 Eh
Sum of electronic and zero-point Energies -2703.080423 Eh
Sum of electronic and thermal Energies -2703.047939 Eh
Sum of electronic and thermal Enthalpies -2703.046995 Eh
Sum of electronic and thermal Free Energies -2703.150462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8220 3.4648 9.3267 10.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5014 -216.7325 -230.8261 -0.5878 -4.2888 -2.4687

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