GENERAL INFO

Title: 000085972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2 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: -1014.49944086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9998 0.1072 0.8321 1.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4025 -94.2671 -96.4421 0.0657 2.2229 -3.6949

JOB |

Energies

Energy Value Units
SCF Done: -1014.49938494 Eh
Zero-point correction 0.254685 Eh
Thermal correction to Energy 0.269255 Eh
Thermal correction to Enthalpy 0.270199 Eh
Thermal correction to Gibbs Free Energy 0.211398 Eh
Sum of electronic and zero-point Energies -1014.244700 Eh
Sum of electronic and thermal Energies -1014.230130 Eh
Sum of electronic and thermal Enthalpies -1014.229186 Eh
Sum of electronic and thermal Free Energies -1014.287987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9622 -0.2161 -0.8554 1.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2314 -94.5485 -96.1133 0.0455 -2.5866 -3.6500

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