GENERAL INFO

Title: 000223921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O3S
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: -1317.97257664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1799 -1.5100 -0.2178 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9233 -122.2293 -135.4461 -1.0994 -4.4524 -5.4970

JOB |

Energies

Energy Value Units
SCF Done: -1317.97254466 Eh
Zero-point correction 0.291295 Eh
Thermal correction to Energy 0.310766 Eh
Thermal correction to Enthalpy 0.311711 Eh
Thermal correction to Gibbs Free Energy 0.240549 Eh
Sum of electronic and zero-point Energies -1317.681250 Eh
Sum of electronic and thermal Energies -1317.661778 Eh
Sum of electronic and thermal Enthalpies -1317.660834 Eh
Sum of electronic and thermal Free Energies -1317.731996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2528 1.3912 0.2621 2.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3676 -120.9851 -136.8102 0.7698 3.9996 -3.9865

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