GENERAL INFO

Title: 000291157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182099
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: -1320.18182933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9694 -2.2373 3.2519 4.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8623 -138.6363 -145.2231 13.7156 -12.8026 4.5803

JOB |

Energies

Energy Value Units
SCF Done: -1320.18180892 Eh
Zero-point correction 0.330520 Eh
Thermal correction to Energy 0.353144 Eh
Thermal correction to Enthalpy 0.354088 Eh
Thermal correction to Gibbs Free Energy 0.272887 Eh
Sum of electronic and zero-point Energies -1319.851288 Eh
Sum of electronic and thermal Energies -1319.828665 Eh
Sum of electronic and thermal Enthalpies -1319.827721 Eh
Sum of electronic and thermal Free Energies -1319.908922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9229 -2.6522 -2.9706 4.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1986 -138.8595 -144.6904 -15.8937 -10.5317 -5.0778

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