GENERAL INFO

Title: 000289143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2S
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: -1053.67223643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3800 -3.0792 1.1958 4.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9634 -109.7832 -100.8458 -3.3502 0.2669 1.4912

JOB |

Energies

Energy Value Units
SCF Done: -1053.67221285 Eh
Zero-point correction 0.280347 Eh
Thermal correction to Energy 0.296120 Eh
Thermal correction to Enthalpy 0.297064 Eh
Thermal correction to Gibbs Free Energy 0.235300 Eh
Sum of electronic and zero-point Energies -1053.391866 Eh
Sum of electronic and thermal Energies -1053.376093 Eh
Sum of electronic and thermal Enthalpies -1053.375149 Eh
Sum of electronic and thermal Free Energies -1053.436913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7285 2.8458 -1.0144 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6244 -106.2289 -103.3137 -2.0019 1.1167 4.3955

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