GENERAL INFO

Title: 000273078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H10Cl2O4S
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: -2423.67001750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6621 2.1628 -0.7109 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3150 -172.5436 -189.3102 -7.6423 -10.0556 7.6677

JOB |

Energies

Energy Value Units
SCF Done: -2423.67000726 Eh
Zero-point correction 0.249462 Eh
Thermal correction to Energy 0.273354 Eh
Thermal correction to Enthalpy 0.274299 Eh
Thermal correction to Gibbs Free Energy 0.192474 Eh
Sum of electronic and zero-point Energies -2423.420545 Eh
Sum of electronic and thermal Energies -2423.396653 Eh
Sum of electronic and thermal Enthalpies -2423.395709 Eh
Sum of electronic and thermal Free Energies -2423.477534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 -2.2219 1.2060 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9088 -167.8435 -192.7650 11.3408 4.8115 4.6222

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