GENERAL INFO

Title: 000191770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1091.56080478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 1.8451 0.4843 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6176 -99.1832 -116.5247 -0.6503 1.3275 0.8865

JOB |

Energies

Energy Value Units
SCF Done: -1091.56082889 Eh
Zero-point correction 0.273678 Eh
Thermal correction to Energy 0.289047 Eh
Thermal correction to Enthalpy 0.289991 Eh
Thermal correction to Gibbs Free Energy 0.231878 Eh
Sum of electronic and zero-point Energies -1091.287151 Eh
Sum of electronic and thermal Energies -1091.271782 Eh
Sum of electronic and thermal Enthalpies -1091.270838 Eh
Sum of electronic and thermal Free Energies -1091.328951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3308 -1.8543 -0.4926 1.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6954 -99.2562 -116.5316 -0.3027 -1.5123 0.9308

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