GENERAL INFO

Title: 000191549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 1 S 1
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: -1092.74039607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6442 0.8780 -0.8334 1.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0007 -100.5861 -116.9019 -0.6326 3.9072 -0.8005

JOB |

Energies

Energy Value Units
SCF Done: -1092.74036320 Eh
Zero-point correction 0.296033 Eh
Thermal correction to Energy 0.312025 Eh
Thermal correction to Enthalpy 0.312969 Eh
Thermal correction to Gibbs Free Energy 0.253698 Eh
Sum of electronic and zero-point Energies -1092.444330 Eh
Sum of electronic and thermal Energies -1092.428338 Eh
Sum of electronic and thermal Enthalpies -1092.427394 Eh
Sum of electronic and thermal Free Energies -1092.486665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 -0.8909 -0.8435 1.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1396 -100.6663 -116.8911 -1.6155 -4.1162 0.8354

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