GENERAL INFO

Title: 000298568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3S
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: -1320.21960508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 5.4187 2.5536 5.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5730 -125.8764 -136.1888 -15.3909 -2.6638 0.7082

JOB |

Energies

Energy Value Units
SCF Done: -1320.21963777 Eh
Zero-point correction 0.336161 Eh
Thermal correction to Energy 0.356351 Eh
Thermal correction to Enthalpy 0.357295 Eh
Thermal correction to Gibbs Free Energy 0.287359 Eh
Sum of electronic and zero-point Energies -1319.883476 Eh
Sum of electronic and thermal Energies -1319.863287 Eh
Sum of electronic and thermal Enthalpies -1319.862343 Eh
Sum of electronic and thermal Free Energies -1319.932279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9715 -5.0802 -3.0392 5.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4562 -133.2680 -136.2641 13.7307 3.4564 0.4502

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