GENERAL INFO

Title: 000276683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O4S
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: -1352.50507160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2238 7.0938 2.7747 7.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4047 -142.4548 -143.0776 1.8341 11.5833 -3.7201

JOB |

Energies

Energy Value Units
SCF Done: -1352.50506624 Eh
Zero-point correction 0.242668 Eh
Thermal correction to Energy 0.262351 Eh
Thermal correction to Enthalpy 0.263295 Eh
Thermal correction to Gibbs Free Energy 0.192303 Eh
Sum of electronic and zero-point Energies -1352.262398 Eh
Sum of electronic and thermal Energies -1352.242715 Eh
Sum of electronic and thermal Enthalpies -1352.241771 Eh
Sum of electronic and thermal Free Energies -1352.312764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8566 -6.8385 -3.4676 7.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4634 -140.0875 -143.7318 2.5123 -11.4632 -3.9441

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